JAZL/ChemGist-CHON huggingface dataset:
Compound: OXAMIDE
SMILES: O=C(N)C(=O)N
InChIKey: YIKSCQDJHCMVMK-UHFFFAOYSA-N
Synonyms: OXAMIDE, 471-46-5, Ethanediamide, Oxalamide, Oxamimidic acid, Oxalic acid diamide, Diaminoglyoxal, Amid kyseliny stavelove, SBE4M0223E, DTXSID1060051, NSC-2770, ETHANEDIOIC ACID DIAMIDE, CHEBI:48248, RefChem:168819, DTXCID1040534, 207-442-5, Oxamicacid amide, Oxamid, Formimidic acid, 1-carbamoyl-, NSC 2770, MFCD00008007, 1-carbamoylformimidic acid, Oxamid [Czech], Amid kyseliny stavelove [Czech], EINECS 207-442-5, UNII-SBE4M0223E, AI3-03761, Oxamic acid amide, amidkyselinystavelove, Lodoxamide Impurity 7, Oxamide, 98%, NH2COCONH2, WLN: ZVVZ, OXAMIDE [MI], SCHEMBL52275, SCHEMBL689736, SCHEMBL814115, SCHEMBL9752547, CHEMBL1995464, SCHEMBL31553177, NSC2770, AKOS006220951, CS-W016676, FO33913, BP-21125, NCI60_002253, SY048356, DB-051430, NS00031667, O0086, D70377, EN300-1664730, F494123, Q423341, CB200FB4-BFA6-4C22-A9FF-49E76C262118, F8889-2585
Theoretical properties:
molecular_formula: C2H4N2O2
molecular_weight: 88.07 g/mol
exact_mass: 88.027277375 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 86.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000006 [mmHg]
Descriptions:
pubchem: Oxamide is a dicarboxylic acid diamide of oxalic acid. It is functionally related to an oxalic acid.
chebi: A dicarboxylic acid diamide of oxalic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oxamide is the organic compound with the formula (CONH2)2. This white crystalline solid is soluble in ethanol, slightly soluble in water and insoluble in diethyl ether. Oxamide is the diamide derived from oxalic acid, and the hydrate of cyanogen.
Compound: 2-azaniumyl-6-oxohexanoate
SMILES: O=C(O)C(N)CCCC=O
InChIKey: GFXYTQPNNXGICT-UHFFFAOYSA-N
Synonyms: 2-azaniumyl-6-oxohexanoate, RefChem:1062278, 6-Oxo DL-Norleucine, Formate Salt, 6-oxonorleucine, 2125941-25-3, 6-oxo-Norleucine, alpha-Aminoadipic acid delta-semialdehyde, 5-Formylnorvaline, 6-Oxo-DL-norleucine, Allysine (not validated), SCHEMBL79859, L-2-Amino-6-oxohexanoic acid, SCHEMBL4957946, GAA66512, HCO-[CH2]3-CH(NH2)-COOH, FO26647, Q61298
Theoretical properties:
molecular_formula: C6H11NO3
molecular_weight: 145.16 g/mol
exact_mass: 145.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 80.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Allysine is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion.
chebi: An α-amino acid consisting of lysine having an oxo group in place of the side-chain amino group.
Compound: L-allysine
SMILES: O=C(O)[C@@H](N)CCCC=O
InChIKey: GFXYTQPNNXGICT-YFKPBYRVSA-N
Synonyms: L-allysine, allysine, 6-oxo-L-norleucine, 2-aminoadipate semialdehyde, (2S)-2-amino-6-oxohexanoic acid, Norleucine, 6-oxo-, 2-AMINO-6-OXO-HEXANOIC ACID, 2-Amino-5-formylvaleric acid, Norvaline, 5-formyl-, alpha-Aminoadipic semialdehyde, 425I4Y24YZ, CHEBI:17917, alpha-Aminoadipic delta-semialdehyde, DTXSID00862802, alpha-AASA, (2S)-2-azaniumyl-6-oxohexanoate, 2-aminoadipic semialdehyde, CHEBI:17027, alpha-aminoadipate semialdehyde, RefChem:554932, DTXCID90811521, 1962-83-0, 2-amino-6-oxohexanoic acid, L-2-Aminoadipate 6-semialdehyde, 6665-12-9, (S)-2-Amino-6-oxohexanoic acid, L-6-oxonorleucine, (S)-2-Amino-6-oxohexanoate, 6-oxo-Norleucine, 2-Aminoadipate 6-semialdehyde, alpha-Aminoadipic acid delta-semialdehyde, 2-aminoadipate-6-semialdehyde, UNII-425I4Y24YZ, 5-formyl-Norvaline, 2-amino-hexanedioate, 2-Amino-5-formylvalerate, ALLYSINE [WHO-DD], SCHEMBL198242, L-E(c)Amicro degrees +/-Ea, (2S)-2-amino-6-oxohexanoate, orb3135796, (S)-2-Amino-6-oxohexanoicacid, 2-amino-hexanedioic acid semialdhyde, AKOS006284290, DB02571, AC-22380, NS00068511, C04076, .ALPHA.-AMINOADIPIC ACID DELTA.-SEMIALDEHYDE, Q28529674
Theoretical properties:
molecular_formula: C6H11NO3
molecular_weight: 145.16 g/mol
exact_mass: 145.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 80.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-allysine is an optically active form of allysine having L-configuration. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is an allysine, an aminoadipate semialdehyde and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-allysine zwitterion.
chebi: An optically active form of allysine having <small>L</small>-configuration.
wikipedia: Allysine is a derivative of lysine that features a formyl group in place of the terminal amine.  The free amino acid does not exist, but the allysine residue does.  It is produced by aerobic oxidation of lysine residues by the enzyme lysyl oxidase.  The transformation is an example of a post-translational modification.  The semialdehyde form exists in equilibrium with a cyclic derivative.
Compound: ISODESMOSINE
SMILES: O=C(O)C(N)CCc1c([n+](cc(c1)CCC(N)C(=O)O)CCCCC(N)C(=O)O)CCCC(N)C(=O)O
InChIKey: RGXCTRIQQODGIZ-UHFFFAOYSA-O
Synonyms: ISODESMOSINE, 991-01-5, CHEBI:64366, 3,5-bis(3-amino-3-carboxypropyl)-2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)pyridin-1-ium, Pyridinium, 2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)-, DTXSID40862503, RefChem:149275, DTXCID701526884, 2-amino-6-[3,5-bis(3-amino-4-hydroxy-4-oxobutyl)-2-(4-amino-5-hydroxy-5-oxopentyl)pyridin-1-ium-1-yl]hexanoic acid, Iso-desmosin, ISODESMOSINE (FROM BOVINE NECK LIGAMENT), 2-amino-6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-1-yl]hexanoic acid, SCHEMBL12707032, SCHEMBL29359252, AAA99101, AT34388, NS00124966, Q4198750, 6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium-1-yl]norleucine, 2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)-Pyridinium, 2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium
Theoretical properties:
molecular_formula: C24H40N5O8+
molecular_weight: 526.6 g/mol
exact_mass: 526.28768825 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 19
heavy_atom_count: 37
topological_polar_surface_area: 257 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isodesmosine is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative.
chebi: A pyridinium ion obtained by formal condensation of four molecules of lysine.
wikipedia: Isodesmosine is a lysine derivative found in elastin. Isodesmosine is an isomeric pyridinium-based amino acid resulting from the condensation of four lysine residues between elastin proteins by lysyl-oxidase. These represent ideal biomarkers for monitoring elastin turnover because these special cross-links are only found in mature elastin in mammals.
Compound: Pivalamide
SMILES: O=C(N)C(C)(C)C
InChIKey: XIPFMBOWZXULIA-UHFFFAOYSA-N
Synonyms: Pivalamide, 754-10-9, TRIMETHYLACETAMIDE, 2,2-dimethylpropanamide, 2,2-Dimethylpropionamide, Propanamide, 2,2-dimethyl-, pivalic acid amide, 2,2-Dimethyl-propionamide, neopentanamide, FES86MR7ZI, EINECS 212-043-4, NSC 17584, NSC-17584, alpha,alpha-dimethylpropionamide, DTXSID6061072, XIPFMBOWZXULIA-UHFFFAOYSA-, .ALPHA.,.ALPHA.-DIMETHYLPROPIONAMIDE, RefChem:899795, DTXCID7047778, 212-043-4, InChI=1/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7), 2,2,2-Trimethylacetamide, MFCD00008011, Propanamide,2,2-dimethyl-, trimethylacetarnide, trimethyl acetamide, NSC17584, TAY, Trimethylacetamide, 98%, UNII-FES86MR7ZI, SCHEMBL2483, SCHEMBL2484, CHEMBL345235, SCHEMBL1051811, SCHEMBL8449746, propane, 2-carbamoyl-2-methyl-, HMS1763O22, AC2528, BDBM50226158, SBB028170, AKOS000282747, CS-W021470, FD03410, PB47992, DS-10181, SY037452, DB-055956, NS00037708, P0819, ST51066117, EN300-49244, AC-907/25014088, F093938, Q7199623, Z56895677
Theoretical properties:
molecular_formula: C5H11NO
molecular_weight: 101.15 g/mol
exact_mass: 101.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 43.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIVALAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pivalamide (2,2-dimethylpropanamide, or NDEPA), a simple amide substituted with a tert-butyl group having the chemical formula: tBu-CO-NH2. It is the amide of pivalic acid.
N-Pivalamide, is a functional group having the following chemical formula: tBu-CO-NH-R
Compound: Dimethyl oxalate
SMILES: O=C(OC)C(=O)OC
InChIKey: LOMVENUNSWAXEN-UHFFFAOYSA-N
Synonyms: Dimethyl oxalate, 553-90-2, METHYL OXALATE, Oxalic acid dimethyl ester, Ethanedioic acid, dimethyl ester, Dimethyloxalate, Oxalic acid, dimethyl ester, dimethyl ethanedioate, MFCD00008442, IQ3Q79344S, NSC-9374, Ethanedioic acid, 1,2-dimethyl ester, dimethyl ethane-1,2-dioate, NSC 9374, EINECS 209-053-6, UNII-IQ3Q79344S, AI3-21214, SCHEMBL8295, METHYL OXALATE [MI], CHEBI:6859, DTXSID9060287, NSC9374, HY-Y0856, BBL011507, SBB040902, STL146620, AKOS000269022, Dimethyl oxalate, ReagentPlus(R), 99%, AS-12646, NS00013598, O0080, ST50214504, EN300-20093, E78838, Dimethyl oxalate, Vetec(TM) reagent grade, 98%, F094727, Q412931, F0001-1452, InChI=1/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H
Theoretical properties:
molecular_formula: C4H6O4
molecular_weight: 118.09 g/mol
exact_mass: 118.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 1.14 [mmHg]
Descriptions:
pubchem: Methyl oxalate is a member of dicarboxylic acids and O-substituted derivatives, a methyl ester and a diester. It is functionally related to an oxalic acid.
wikipedia: Dimethyl oxalate is an organic compound with the formula (CO2CH3)2 or (CH3)2C2O4. It is the dimethyl ester of oxalic acid. Dimethyl oxalate is a colorless or white solid that is soluble in water.
Compound: Acetone-d6
SMILES: O=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIKey: CSCPPACGZOOCGX-WFGJKAKNSA-N
Synonyms: Acetone-d6, Acetone d6, (2H6)Acetone, hexadeuterioacetone, UNII-B0N19B53H8, Acetone, perdeutero-, B0N19B53H8, PERDEUTERIOACETONE, EINECS 211-563-9, 2-PROPANONE-D6, ((2)H6)propan-2-one, 2-Propanone-1,1,1,3,3,3-D6-, CHEBI:78217, DTXSID20216767, 1,1,1,3,3,3-HEXADEUTERO-2-PROPANONE, UN1090, RefChem:109002, DTXCID50139258, CSCPPACGZOOCGX-WFGJKAKNSA-N, 666-52-4, Hexadeuteroacetone, Perdeuteroacetone, 1,1,1,3,3,3-hexadeuteriopropan-2-one, MFCD00044635, (CD3)2CO, 2-Propanone-1,1,1,3,3,3-D6, Acetone-d6 (reagent grade), Acetone-D6 (D, 99.9%) +0.03% V/V Tms, Acetone-d6, 99.5 atom % D, Acetone-d6, 99.9 atom % D, d6-acetone, Acetone-d6, "100%", 99.96 atom % D, ACETONE (1,1,1,3,3,3-D6), C3D6O, Acetone-d6, >=99.9 atom % D, contains 0.03 % (v/v) TMS, aceton-d6, d-6 acetone, [D6]acetone, Acetone D6 >99.8%, Hexadeuteroacetone 99.9%D, Acetone D6 >99.96%, SCHEMBL222610, (~2~H_6_)Propan-2-one, AAA66652, AKOS015904559, Acetone-d6  (99.9 atom per cent D), D009, D038, D338, SY010295, A0638, A2050, Acetone-d6, ampule, >=99.95 atom % D, D88298, Acetone D6 >99.96% (+ 0.03% TMS), Acetone-D6 (D, 99.9%) +0.05% v/v TMS, Q1032873, Acetone-d6, >=99.9 atom % D, contains 1 % (v/v) TMS, Acetone-d6, 99.9 atom % D, contains 1 % (v/v) TMS, Acetone-d6, >=99.9 atom % D, contains 0.1 % (v/v) TMS, Acetone-d6, 99.9 atom % D, contains 0.03 % (v/v) TMS, Acetone-d6, contains 0.05 % (v/v) TMS, 99.9 atom % D
Theoretical properties:
molecular_formula: C3H6O
molecular_weight: 64.12 g/mol
exact_mass: 64.079525286 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 6
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 372.0 [mmHg]
Descriptions:
pubchem: Acetone d6 is a deuterated compound that is acetone in which all six hydrogen atoms are replaced by deuterium. It has a role as a NMR solvent and a polar aprotic solvent. It is a member of propanones and a deuterated compound.
chebi: A deuterated compound that is acetone in which all six hydrogen atoms are replaced by deuterium.
wikipedia: Deuterated acetone ((CD3)2CO), also known as acetone-d6, is a form (isotopologue) of acetone (CH3)2CO in which the hydrogen atom (H) is replaced with deuterium (heavy hydrogen) isotope (2H or D). Deuterated acetone is a common solvent used in NMR spectroscopy.
Compound: Benzene-d6
SMILES: c1(c(c(c([2H])c(c1[2H])[2H])[2H])[2H])[2H]
InChIKey: UHOVQNZJYSORNB-MZWXYZOWSA-N
Synonyms: Benzene-d6, 1076-43-3, Perdeuterobenzene, Benzene-1,2,3,4,5,6-d6, D6-Benzene, EINECS 214-061-8, DTXSID7037769, (d6)Benzene, [D6]benzene, Benzene(d6), UN1114, Pyrobenzoled6, d6Benzene, Benzald6, Cyclohexatriened6, Phened6, Phenyl hydrided6, RefChem:117351, DTXCID5017769, Benzene1,2,3,4,5,6d6, UHOVQNZJYSORNB-MZWXYZOWSA-N, Hexadeuterobenzene, Benzene D6, hexadeuteriobenzene, 1,2,3,4,5,6-hexadeuteriobenzene, C6D6, MFCD00003010, Benzene D6 >99.96%, Benzene-d6 (Reagent grade), (2H6)Benzene, Benzene-d6, 99.6 atom % D, Deuterated benzene, Benzene-d6, "100%", 99.96 atom % D, benzol-d6, d6 -benzene, Benzene (D6), Benzene D6 2000 microg/mL in Methanol, Benzene-D6 >99%, (~2~H_6_)Benzene, Benzene D6 >99.5%, SCHEMBL36565, Benzene-d6, 99 atom % D, orb2299674, CHEBI:193039, CS-B1393, AKOS015888202, AS-75441, Benzene-D6 2000 microg/mL in Methanol, Benzene-d6, 99.6 atom % D, anhydrous, D001, D040, Benzene-D6 >99% (+0.03% TMS), B0840, B3008, Benzene-d6, anhydrous, >=99.6 atom % D, NS00125664, Benzene-D6 >99.5% (+0.03% TMS), F11732, Benzene-D6 >99.60 Atom % D 0.03% TMS, Q1101314, Benzene-d6, 100.0 atom % D, >=99.96 atom % D, Benzene-d6, 99.6 atom % D, contains 1 % (v/v) TMS, Benzene-d6, 99.6 atom % D, contains 0.03 % (v/v) TMS, Benzene-d6, "100%", 99.96 atom % D, contains 0.03 % (v/v) TMS
Theoretical properties:
molecular_formula: C6H6
molecular_weight: 84.15 g/mol
exact_mass: 84.0846106671 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 6
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzene-d6 is a volatile organic compound, a member of benzenes, an aromatic annulene and a deuterated compound. It has a role as a NMR solvent.
wikipedia: Deuterated benzene (C6D6) is an isotopologue of benzene (C6H6) in which the hydrogen atom ("H") is replaced with deuterium (heavy hydrogen) isotope ("D").
Compound: N,N-Dimethylformamide-d7
SMILES: O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]
InChIKey: ZMXDDKWLCZADIW-YYWVXINBSA-N
Synonyms: N,N-Dimethylformamide-d7, N,N-Di(2H3)methyl(2H)formamide, EINECS 224-745-8, DTXSID30196283, N,N-di[2H3]methyl[2H]formamide, Formamide-1-d, N,N-di(methyl-d(sub 3))-, RefChem:822190, DTXCID40118774, 224-745-8, 4472-41-7, DMF-d7, Deuterated DMF, Heptadeutero-N,N-dimethylformamide, MFCD00003286, 1-deuterio-N,N-bis(trideuteriomethyl)formamide, Dimethylformamide D7 >99.5%, N,N-Dimethylformamide-d7 99.5atom%D, N,N-Dimethylformamide-d7 (DMF-d7), Dimethyl formamide-d7, C3D7NO, DMF-d7; Dimethylformamide-d7; N,N-Dimethylformamide-d7; Perdeuterodimethylformamide, Dimethylformamide D7, N,N-Dimethylformamide D7, SCHEMBL362547, orb2299630, CHEBI:193040, ZMXDDKWLCZADIW-YYWVXINBSA-N, N,N-di(?H?)methyl(?H)formamide, AKOS015903050, MSK000746D7-100A, MSK000746D7-1000A, AS-76584, D110, SY010600, D3530, D5233, N,N-Dimethylformamide-d7, 99.5 atom % D, NS00127266, N,N-Bis[(~2~H_3_)methyl](~2~H)formamide, N,N-Dimethylformamide-d7, >=99.5 atom % D, T70929, N,N-Dimethylformamide-d7, cont. 0.03 v/v% TMS, Q1101322, N,N-Dimethylformamide-d7 Solution in Acetonitrile, 1000ug/mL, N,N-Dimethylformamide-d7 Solution in Acetonitrile, 100ug/mL, N,N-Dimethylformamide-d7, >=99.5 atom % D, contains 0.03 % (v/v) TMS, N,N-Dimethylformamide-d7, >=99.5 atom % D, contains 1 % (v/v) TMS
Theoretical properties:
molecular_formula: C3H7NO
molecular_weight: 80.14 g/mol
exact_mass: 80.096701068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 7
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N,N-dimethylformamide-d7 is a volatile organic compound, a member of formamides and a deuterated compound. It has a role as a NMR solvent.
wikipedia: Dimethylformamide, DMF is an organic compound with the chemical formula HCON(CH3)2. Its structure is HC(=O)−N(−CH3)2. Commonly abbreviated as DMF (although this initialism is sometimes used for dimethylfuran, or dimethyl fumarate), this colourless liquid is miscible with water and the majority of organic liquids. DMF is a common solvent for chemical reactions. Dimethylformamide is odorless, but technical-grade or degraded samples often have a fishy smell due to impurity of dimethylamine. Dimethylamine degradation impurities can be removed by sparging samples with an inert gas such as argon or by sonicating the samples under reduced pressure. As its name indicates, it is structurally related to formamide, having two methyl groups in the place of the two hydrogens. DMF is a polar (hydrophilic) aprotic solvent with a high boiling point. It facilitates reactions that follow polar mechanisms, such as SN2 reactions.
Compound: Ethanol-d6
SMILES: O(C(C([2H])([2H])[2H])([2H])[2H])[2H]
InChIKey: LFQSCWFLJHTTHZ-LIDOUZCJSA-N
Synonyms: Ethanol-d6, (2H6)Ethanol, Hexadeuteroethanol, EthanolD6, Ethyl alcohol-d6, [2H6]ethanol, EINECS 216-162-2, Ethyld5 alcohold, RefChem:596082, 216-162-2, 1516-08-1, ETHANOL-D6 (9CI), deuterated ethanol, 1,1,1,2,2-pentadeuterio-2-deuteriooxyethane, Ethanol D6 anhydrous, MFCD00051020, Ethyl-d5 alcohol-d, Ethanol D6, Ethanol D6 >99%, C2D6O, Ethanol-d6-, Ethyl-d5 alcohol-d, anhydrous, orb3028506, SCHEMBL4169894, DTXSID80934298, CHEBI:193043, LFQSCWFLJHTTHZ-LIDOUZCJSA-N, (~2~H_5_)Ethan(~2~H)ol, Ethanol-d6, 99.96 atom % D, AKOS015903638, AS-75451, D114, SY010296, Ethanol-d6, 95% in D2O, 99 atom % D, Ethanol-d6, anhydrous, >=99.5 atom % D, A12078, Q1101193
Theoretical properties:
molecular_formula: C2H6O
molecular_weight: 52.11 g/mol
exact_mass: 52.079525286 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 6
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ethanol-d6 is a volatile organic compound, a member of ethanols, an alkyl alcohol and a deuterated compound. It has a role as a NMR solvent.
wikipedia: Deuterated ethanol (C2D5OD or CD3CD2OD) is a form (called an isotopologue) of ethanol (C2H5OH) in which the hydrogen atom ("H") is replaced with deuterium (heavy hydrogen) isotope ("D"). Deuterated ethanol is an uncommon solvent used in NMR spectroscopy.
Compound: Methanol-d4
SMILES: O(C([2H])([2H])[2H])[2H]
InChIKey: OKKJLVBELUTLKV-MZCSYVLQSA-N
Synonyms: Methanol-d4, 811-98-3, Methan-d3-ol-d, Methyl Alcohol-d4, (2H4)Methanol, Methyl-d3 alcohol d, Perdeuteromethanol, CD3OD, ((2)H4)methanol, EINECS 212-378-6, trideuterio deuteriooxy methane, ((2)H3)methan((2)H)ol, CHEBI:156265, DTXSID801010038, RefChem:811586, DTXCID001436454, 212-378-6, Tetradeuteromethanol, trideuterio(deuteriooxy)methane, Methanol D4, MFCD00044637, methyl-d3 alcohol-d, 4% METHANOL + 96% METHANOL-D4, Methanol D4 >99.8%(+0.03% TMS), Methanol-d4, 99.8 atom % D, Methyl Alcohol-d4 (Methanol-d4), Methanol-d4, >=99.8 atom % D, Deuterated methanol, Methanol-12C,d4, Methanol-d4, "100%", 99.96 atom % D, Methyl-d3 alcohol-d, cont. 0.03 v/v% TMS, CD4O, METHANOL (D4), Methanol-d4, >=99.8 atom % D, contains 0.03 % (v/v) TMS, Methanol-12C,d, MFCD08460912, Methanol D4 >99.8%, Methanol-D4 >99.5%, Methanol D4 >99.95%, SCHEMBL324570, Methanol-d4, 99 atom % D, orb2299619, Methanol-D4 >99.8 Atom % D, (~2~H_3_)Methan(~2~H)ol, AKOS015917660, D024, D048, D324, FM156673, M1869, M1888, Methanol D4 >99.95%(+ 0.03% tms), Methanol-D4 >99.5% (+ 0.03%TMS), Methanol-d4, >=99.8 atom % D, anhydrous, Methanol-d4, anhydrous, >=99.8 atom % D, Q1100804, Methanol-12C,d4, 99.95 atom % 12C, 99.8 atom % D, Methanol-d4, >=99.8 atom % D, contains 0.1 % (v/v) TMS, Methanol-d4, >=99.8 atom % D, contains 1 % (v/v) TMS, Methanol-d4, 99.8 atom % D, contains 0.03 % (v/v) TMS, Methanol-d4, reagent grade, >=99 atom % D, >=99% (CP), Methanol-d4, "100%", >=99.96 atom % D, >=99% (CP), Methanol-d4, >=99.8 atom % D, contains 0.05 % (v/v) TMS, Methanol-d4, "100%", >=99.96 atom % D, contains 0.03 % (v/v) TMS
Theoretical properties:
molecular_formula: CH4O
molecular_weight: 36.066 g/mol
exact_mass: 36.051321731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 2
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 4
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methanol-d4 is a deuterated compound that is methanol in which all four hydrogen atoms are replaced by deuterium. It is commonly used as a solvent in NMR spectroscopy. It has a role as a NMR solvent and an amphiprotic solvent.
chebi: A deuterated compound that is methanol in which all four hydrogen atoms are replaced by deuterium. It is commonly used as a solvent in NMR spectroscopy.
wikipedia: Deuterated methanol (CD3OD) is a form (called an isotopologue) of methanol (CH3OH) in which the hydrogen atoms ("H") are replaced with deuterium (heavy hydrogen) isotope ("D"). Deuterated methanol is a common solvent used in NMR spectroscopy.
Deuterated methanol was first detected in interstellar space in the Kleinmann–Low Nebula in 1988 by scientists at the Max Planck Institute for Radio Astronomy.