JAZL/ChemGist-CHON huggingface dataset:
Compound: glycolaldehyde
SMILES: O=CCO
InChIKey: WGCNASOHLSPBMP-UHFFFAOYSA-N
Synonyms: glycolaldehyde, 2-Hydroxyacetaldehyde, hydroxyacetaldehyde, 141-46-8, Diose, Glycolic aldehyde, Acetaldehyde, hydroxy-, GLYCOALDEHYDE, Methylol formaldehyde, Monomethylolformaldehyde, 2-hydroxyethanal, Methylolformaldehyde, W0A0XPU08U, DTXSID4074693, CHEBI:17071, GLYCOLLIC ALDEHYDE, NSC-67935, RefChem:143912, DTXCID4034570, 205-484-9, Glycollaldehyde, 2-OH-acetaldehyde, NSC 67935, Hydroxyethanal, CCRIS 2613, 2-Oxoethanol, 2-oxidanylethanal, BRN 0506029, Acetaldehyde, hydroxy- (9CI), EINECS 205-484-9, UNII-W0A0XPU08U, glycol aldehyde, Hydroxyacetoaldehyde, hydroxy-acetaldehyde, DW3, Glycolaldehyde (8CI), HOCH2CHO, primary alpha-hydroxyketone, bmse000258, GLYCOLALDEHYDE [MI], primary alpha-hydroxyketones, primary alpha-hydroxy ketone, primary alpha-hydroxy-ketone, SCHEMBL4508, Epitope ID:1338200, primary alpha-hydroxy ketones, primary alpha-hydroxy-ketones, SCHEMBL65061, SCHEMBL73703, SCHEMBL1388025, SCHEMBL1869696, SCHEMBL5613933, SCHEMBL8949940, SCHEMBL9033297, SCHEMBL9713300, CHEMBL3884509, CHEBI:139590, NSC67935, AKOS010078724, NS00021010, EN300-91724, C00266, Q899877
Theoretical properties:
molecular_formula: C2H4O2
molecular_weight: 60.05 g/mol
exact_mass: 60.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 97 °C
vapor_pressure: 4.97 [mmHg]
Descriptions:
pubchem: Glycolaldehyde is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a human metabolite and a fundamental metabolite. It is a tautomer of a (Z)-1,2-ethenediol.
chebi: The glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glycolaldehyde is the organic compound with the formula HOCH2−CHO.  It is the smallest possible molecule that contains both an aldehyde group (−CH=O) and a hydroxyl group (−OH).  It is a highly reactive molecule that occurs both in the biosphere and in the interstellar medium.  It is normally supplied as a white solid. Although it conforms to the general formula for carbohydrates, Cn(H2O)n, it is not generally considered to be a saccharide.
Compound: PENTACENE
SMILES: c12c(cc3cc4ccccc4cc3c1)cc5ccccc5c2
InChIKey: SLIUAWYAILUBJU-UHFFFAOYSA-N
Synonyms: PENTACENE, 135-48-8, lin-Dibenzanthracene, lin-Naphthoanthracene, Benzo[b]naphthacene, 2,3:6,7-Dibenzanthracene, Benzo(b)naphthacene, 9FQU5HA0UY, NSC-90784, DTXSID7059648, CHEBI:33148, RefChem:171296, DTXCID4034281, 205-193-7, MFCD00003710, 2,7-Dibenzanthracene, Pentacene (purified by sublimation), Pentacene (99.999%, trace metals basis) (purified by sublimation), UNII-9FQU5HA0UY, EINECS 205-193-7, NSC 90784, Pentacene, 99%, PENTACENE [MI], 2,3,6,7-Dibenzanthracene, NCIOpen2_006282, SCHEMBL25181, DIBENZ(B,I)ANTHRACENE, Pentacene, analytical standard, SCHEMBL508867, SCHEMBL509988, SCHEMBL510351, SCHEMBL1413199, SCHEMBL3241848, SCHEMBL4321151, SCHEMBL5049192, SCHEMBL15366386, SCHEMBL15366695, SCHEMBL15366850, SCHEMBL29357132, NCA91216, NSC90784, Pentacene, (purified by sublimation), AKOS015840937, FP62168, Pentacene, for fluorescence, >95.0%, SB66603, AC-16089, AS-17298, SY002500, DB-030239, NS00024390, P0030, P2524, ST45021935, F041103, Q424450, Pentacene, sublimed grade, >=99.9% trace metals basis, Pentacene, triple-sublimed grade, >=99.995% trace metals basis, 2,3:6,7-Dibenzanthracene; Benzo[b]naphthacene; Dibenz[b,i]anthracene; NSC 90784; lin-Dibenzanthracene; lin-Naphthoanthracene, 78260-42-1
Theoretical properties:
molecular_formula: C22H14
molecular_weight: 278.3 g/mol
exact_mass: 278.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 22
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pentacene is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of pentacenes.
chebi: An acene that consists of five <em>ortho</em>-fused benzene rings in a rectilinear arrangement.
wikipedia: Pentacene (C22H14) is a polycyclic aromatic hydrocarbon consisting of five linearly-fused benzene (C6H6) rings. This highly conjugated compound is an organic semiconductor. The compound generates excitons upon absorption of ultra-violet (UV) or visible light; this makes it very sensitive to oxidation. For this reason, this compound, which is a purple powder, slowly degrades upon exposure to air and light.
Structurally, pentacene is one of the linear acenes, the previous one being tetracene (four fused benzene rings) and the next one being hexacene (six fused benzene rings). In August 2009, a group of researchers from IBM published experimental results of imaging a single molecule of pentacene using an atomic force microscope. In July 2011, they used a modification of scanning tunneling microscopy to experimentally determine the shapes of the highest occupied and lowest unoccupied molecular orbitals.
In 2012, pentacene-doped p-terphenyl was shown to be effective as the amplifier medium for a room-temperature maser.
Compound: Rubrene
SMILES: c12c(c(c3ccccc3c1-c4ccccc4)-c5ccccc5)c(c6ccccc6c2-c7ccccc7)-c8ccccc8
InChIKey: YYMBJDOZVAITBP-UHFFFAOYSA-N
Synonyms: Rubrene, 517-51-1, 5,6,11,12-Tetraphenylnaphthacene, Naphthacene, 5,6,11,12-tetraphenyl-, Rubren, DTXSID8060161, RefChem:180238, DTXCID6041058, 208-242-0, 5,6,11,12-Tetraphenyltetracene, MFCD00003703, Rubrene; (5,6,11,12-Tetraphenylnaphthacene), rubreneperoxide, C42H28, Rubrene, powder, EINECS 208-242-0, NSC 16080, Rubrene, >=98%, SCHEMBL20936, 5,11,12-Tetraphenyltetracene, SCHEMBL4910487, 5,11,12-Tetraphenylnaphthacene, NSC16080, 5,6,11,12-Tetraphenylnaphthalene, Naphthacene,6,11,12-tetraphenyl-, NSC-16080, NSC614322, AKOS015840537, 5,6,11,12-Tetraphenylnaphthacene #, FR32858, NSC-614322, Rubrene, 99%, purified by sublimation, SB66361, AC-33681, AS-62209, SY011101, DB-052017, CS-0110891, NS00032333, ST51003114, T2233, 5,6,11,12-tetraphenyl-naphthacene, (rubrene), F169000, Q415911, Rubrene, sublimed grade, 99.99% trace metals basis, 5,6,11,12-Tetraphenylnaphthacene (purified by sublimation), 5,6,11,12-Tetraphenylnaphthacene, (purified by sublimation)
Theoretical properties:
molecular_formula: C42H28
molecular_weight: 532.7 g/mol
exact_mass: 532.219100893 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 42
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rubrene (5,6,11,12-tetraphenyltetracene) is the organic compound with the formula (C18H8(C6H5)4.  It is a red colored polycyclic aromatic hydrocarbon. Because of its distinctive optical and electrical properties, rubrene has been extensively studied. It has been used as a sensitiser in chemoluminescence and as a yellow light source in lightsticks.
Compound: 9,10-DIPHENYLANTHRACENE
SMILES: c1(c2c(c(-c3ccccc3)c4c1cccc4)cccc2)-c5ccccc5
InChIKey: FCNCGHJSNVOIKE-UHFFFAOYSA-N
Synonyms: 9,10-DIPHENYLANTHRACENE, 1499-10-1, Anthracene, 9,10-diphenyl-, 51BQ8IYQ9U, DTXSID1061734, NSC-24861, CHEBI:51676, RefChem:107518, DTXCID5034854, 216-105-1, MFCD00001253, C26H18, 9,10-Diphenyl-anthracen, EINECS 216-105-1, NSC 24861, 9,10-diphenyl anthracene, UNII-51BQ8IYQ9U, NSC24861, Anthracene,10-diphenyl-, SCHEMBL36757, SCHEMBL247673, SCHEMBL3740207, SCHEMBL21300529, SCHEMBL27900569, SCHEMBL29065718, SCHEMBL29354925, 9,10-Diphenylanthracene, 97%, 9,10-Diphenylanthracene, 98%, 9,10-Diphenylanthracene - 95%, 9,10-Diphenylanthracene - 99%, 9,10-DPA, AKOS004902510, AC-5809, CS-W011960, FD62156, FD62166, GS-6658, 1449-10-1, SY015328, DB-043024, 9,10-Diphenylanthracene, analytical standard, D1689, D4401, NS00024903, ST45021421, 9,10-Diphenylanthracene (purified by sublimation), F002922, Q274986, 9-([1,1 inverted exclamation mark -Biphenyl]-4-Yl)Anthracene, InChI=1/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18
Theoretical properties:
molecular_formula: C26H18
molecular_weight: 330.4 g/mol
exact_mass: 330.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 26
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 9,10-diphenylanthracene is a member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has a role as a photosensitizing agent and a fluorochrome.
chebi: A member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups.
wikipedia: 9,10-Diphenylanthracene is a polycyclic aromatic hydrocarbon. It has the appearance of a slightly yellow powder. 9,10-Diphenylanthracene is used as a sensitiser in chemiluminescence. In glow sticks it is used to produce blue light.  It is a molecular organic semiconductor, used in blue OLEDs and OLED-based displays.
Compound: Naphthacene
SMILES: c12c(cc3ccccc3c1)cc4ccccc4c2
InChIKey: IFLREYGFSNHWGE-UHFFFAOYSA-N
Synonyms: Naphthacene, TETRACENE, 92-24-0, 2,3-Benzanthracene, Benz[b]anthracene, Rubene, Chrysogen, 2,3-Benzanthrene, Benz(b)anthracene, QYJ5Z6712R, DTXSID4059045, CHEBI:32600, RefChem:164592, DTXCID6048751, 202-138-9, MFCD00003702, Naphthacene (>80%), naphthacene, benz[b]anthracene;tetracene, naphthacene, benz[b]anthracene, CCRIS 1183, EINECS 202-138-9, UNII-QYJ5Z6712R, Methacene, Tetracen, Benzo[b]anthracene, NAPHTHACENE [MI], Benz[b]anthracene, 98%, SCHEMBL7947, SCHEMBL25147, SCHEMBL25451, MLS000028646, SCHEMBL195377, SCHEMBL508847, SCHEMBL510183, SCHEMBL871456, SCHEMBL871457, orb2942851, SCHEMBL1044235, SCHEMBL1044899, SCHEMBL1664470, SCHEMBL3241439, SCHEMBL5486514, CHEMBL1797272, SCHEMBL29355541, SCHEMBL29388362, MSK169144, Naphthacene (purified by sublimation), AKOS024290196, Benz[b]anthracene, analytical standard, FB06074, SB66520, DA-17493, NS-00087, SMR000059178, SY051546, 2,3-Benzanthracene, Naphthacene, Tetracene, CS-0159929, N0001, N0951, NS00039442, ST45022243, F468680, Q379089, Benz[b]anthracene, sublimed grade, 99.99% trace metals basis
Theoretical properties:
molecular_formula: C18H12
molecular_weight: 228.3 g/mol
exact_mass: 228.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 357 °C. [ChemIDplus]
Descriptions:
pubchem: Tetracene is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of tetracenes.
chebi: An acene that consists of four <em>ortho</em>-fused benzene rings in a rectilinear arrangement.
chembl: BENZ(B)ANTHRACENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetracene, also called naphthacene, is a polycyclic aromatic hydrocarbon. It has the appearance of a pale orange powder. Tetracene is the four-ringed member of the series of acenes.
Tetracene is a molecular organic semiconductor, used in organic field-effect transistors (OFETs) and organic light-emitting diodes (OLEDs). Tetracene can be used as a gain medium in dye lasers as a sensitiser in chemoluminescence. Napthacene is the main component of the tetracycline class of antibiotics.
Compound: 1,2-NAPHTHOQUINONE
SMILES: O=C1C(=O)C=Cc2c1cccc2
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Synonyms: 1,2-NAPHTHOQUINONE, 524-42-5, 1,2-Naphthalenedione, o-Naphthoquinone, beta-Naphthoquinone, 1,2-Naphthaquinone, 1,2-dihydronaphthalene-1,2-dione, ortho-naphthoquinone, 1,2-Dihydro-1,2-diketo-naphthalene, DTXSID2060171, NSC-9831, 804K62F61Q, CHEBI:34055, RefChem:412087, DTXCID6041189, 208-360-2, naphthalene-1,2-dione, .beta.-Naphthoquinone, 1,2-Naftochinon, MFCD00001698, CHEMBL52347, MLS000069467, SMR000059112, 1,2-Naphthoquinone (>80%), 1,2-Naftochinon [Czech], CCRIS 1558, HSDB 2036, NSC 9831, EINECS 208-360-2, BRN 0606546, AI3-14930, UNII-804K62F61Q, orthonaphthoquinone, ortho-1, Dapoxetine Impurity S, Naphthoquinone-(1,2), Opera_ID_1388, WLN: L66 BVVJ, 1,2-Naphthoquinone, 97%, 4-07-00-02417 (Beilstein Handbook Reference), cid_10667, SCHEMBL173316, SCHEMBL415465, SCHEMBL725425, NAPHTHOQUINONE, 1,2-, orb1705649, SCHEMBL7838757, SCHEMBL7850715, 1,2-Dione-Based Compound, 8, SCHEMBL29363665, BDBM22851, NSC9831, 1,2-NAPHTHOQUINONE [MI], 1,2-NAPHTHOQUINONE [HSDB], 1,2-Naphthoquinone, technical grade, BBL027354, EBC-01036, SBB069545, STK581215, AKOS003588995, AKOS025243285, FN01989, AC-15181, AS-48267, PD147991, SY033798, DB-005062, N0041, NS00032507, ST51037638, EN300-31420, F30116, Q171721, Z324553598
Theoretical properties:
molecular_formula: C10H6O2
molecular_weight: 158.15 g/mol
exact_mass: 158.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Golden yellow needles
color: Golden yellow needles
odor: Odorless
melting_point: 293 to 297 °F (Decomposes) (NTP, 1992)
density: 1.45 (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
vapor_pressure: 0.000099 [mmHg]
Descriptions:
pubchem: 1,2-naphthoquinone is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.
chebi: The parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles.
chembl: 1,2-NAPHTHOQUINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2-Naphthoquinone or ortho-naphthoquinone is a polycyclic aromatic organic compound with formula C10H6O2.  It is classified as a 1,2-diketone as well as an ortho-quinone.  More specifically, it is one of several naphthoquinones.
Compound: 1,2-Benzoquinone
SMILES: O=C1C(=O)C=CC=C1
InChIKey: WOAHJDHKFWSLKE-UHFFFAOYSA-N
Synonyms: 1,2-Benzoquinone, o-Benzoquinone, 2-Benzoquinone, o-Quinone, 583-63-1, 3,5-Cyclohexadiene-1,2-dione, cyclohexa-3,5-diene-1,2-dione, benzo-1,2-quinone, catechol quinone, ORTHO-BENZOQUINONE, SVD1LJ47R7, BRN 2038185, DTXSID60894765, BENZOQUINONE, O-, CHEBI:17253, 4-07-00-02063 (Beilstein Handbook Reference), 3,5-Cyclohexadiene-1,2-dione (9CI), RefChem:411297, DTXCID201324328, 812-469-6, InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4, 20526-43-6, 3,5-Cyclohexadiene-1,2-dione, radical ion(1-), o-Benzoquisemiquinone, UNII-SVD1LJ47R7, ortho-quinone, o-Benzoquinone, racial ion(1-), cyclohexa-2,4-diene-1,6-dione, WOAHJDHKFWSLKE-UHFFFAOYSA-N, [1,2]benzoquinone, SCHEMBL113494, 3,5-cyclohexadien-1,2-dione, SCHEMBL1232871, SCHEMBL1396378, AKOS022504362, FB146130, C02351, Q402601
Theoretical properties:
molecular_formula: C6H4O2
molecular_weight: 108.09 g/mol
exact_mass: 108.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2-benzoquinone is a benzoquinone resulting from the formal oxidation of catechol. It is a member of 1,2-benzoquinones and a benzoquinone.
chebi: A benzoquinone resulting from the formal oxidation of catechol.
wikipedia: 1,2-Benzoquinone, also called ortho-benzoquinone, is an organic compound with formula C6H4O2. It is one of the two isomers of quinone, the other being 1,4-benzoquinone. It is a red volatile solid that is soluble in water and diethyl ether. It is rarely encountered because of its instability, but it is of fundamental interest as the parent compound of many derivatives which are known.
SMILES: O=C1c2c(C(=O)C(=C1C/C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C)C)cccc2
InChIKey: MBWXNTAXLNYFJB-ODDKJFTJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.
Compound: MELLITIC ACID
SMILES: O=C(O)c1c(c(c(C(=O)O)c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: YDSWCNNOKPMOTP-UHFFFAOYSA-N
Synonyms: MELLITIC ACID, 517-60-2, benzene-1,2,3,4,5,6-hexacarboxylic acid, Benzenehexacarboxylic acid, Mellic acid, Hexacarboxybenzene, benzene hexacarboxylic acid, 1,2,3,4,5,6-Benzenehexacarboxylic acid, P80QSP14DM, NSC-229358, CHEBI:41089, DTXSID50199650, RefChem:156403, DTXCID10122141, 208-243-6, MFCD00002469, C12H6O12, UNII-P80QSP14DM, EINECS 208-243-6, NSC 229358, Mellitic acid, 99%, 1bq4, MELLITIC ACID [MI], SCHEMBL22971, CHEMBL1231329, AAA51760, EBC-03836, NSC229358, AKOS001116892, DB01681, 1,3,4,5,6-Benzenehexacarboxylic acid, AS-64036, SY051518, B0246, CS-0169857, NS00032334, ST50984118, EN300-18764, A12594, Q734078, Z90123533
Theoretical properties:
molecular_formula: C12H6O12
molecular_weight: 342.17 g/mol
exact_mass: 341.98592562 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 224 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mellitic acid is a benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of a mellitic acid hexaanion.
chebi: A benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent.
chembl: MELLITIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mellitic acid, also called graphitic acid or benzenehexacarboxylic acid, is an acid first discovered in 1799 by Martin Heinrich Klaproth in the mineral mellite (honeystone), which is the aluminium salt of the acid. It crystallizes in fine silky needles and is soluble in water and alcohol.
Compound: Pentyl propionate
SMILES: O=C(OCCCCC)CC
InChIKey: TWSRVQVEYJNFKQ-UHFFFAOYSA-N
Synonyms: Pentyl propionate, Pentyl propanoate, n-Pentyl propionate, AMYL PROPIONATE, 624-54-4, Propanoic acid, pentyl ester, Amyl propanoate, n-Amyl propionate, Pentyl propanate, n-Pentyl propanoate, Propionic acid, pentyl ester, n-Amyl propionate (natural), NSC 7931, EINECS 210-852-7, BRN 1747102, AI3-24356, NSC-7931, 826P0596UJ, DTXSID4041606, CHEBI:87373, Propionic acid, pentyl ester (6CI,7CI,8CI), EC 210-852-7, RefChem:557949, DTXCID2021606, 210-852-7, AMYL PROPIONATE [FCC], propionic acid pentyl ester, N-Amyl n-propionate, UNII-826P0596UJ, NPentyl Propionate, MFCD00048849, Tri Pentyl Propionate, Tri NPentyl Propionate, Tri N-Pentyl Propionate, Pentyl propionate, >=99%, SCHEMBL20847, SCHEMBL97594, SCHEMBL128836, SCHEMBL129603, SCHEMBL698457, NSC7931, SBB058817, AKOS015902810, LS-13517, NS00002743, ST50823929, Q3050158
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 167.00 to 169.00 °C. @ 760.00 mm Hg
melting_point: -73.1 °C
density: 0.869 to 0.873 at 68 °F (USCG, 1999)
solubility: 0.81 mg/mL at 25 °C
flash_point: 106 °F (USCG, 1999)
Descriptions:
pubchem: Pentyl propanoate is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It is functionally related to a pentan-1-ol.
chebi: A propanoate ester of pentan-1-ol.
wikipedia: Pentyl propanoate (also known as amyl propionate) is an organic ester formed by the condensation of pentan-1-ol and propanoic acid.  It is a colorless liquid with an apple-like odor, that floats on water.
SMILES: O=C1N2C(C(=O)N[C@H](O)[C@H](O)C[C@H](NC(=O)c3ccc(-c4ccc(-c5ccc(OCCCCC)cc5)cc4)cc3)C(=O)NC(C(N6C(C(NC(C(NC1[C@H](O)C)=O)[C@@H](O)[C@H](O)c7ccc(O)cc7)=O)C[C@@H](O)C6)=O)[C@H](O)C)[C@@H](O)[C@H](C2)C
InChIKey: JHVAMHSQVVQIOT-QZNDWXLFSA-N
Theoretical properties:
molecular_formula: C58H73N7O17
molecular_weight: 1140.2 g/mol
exact_mass: 1139.50629389 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 14
heavy_atom_count: 82
topological_polar_surface_area: 377 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A semisynthetic echinocandin anti-fungal drug. It is active against <em>Aspergillus</em> and <em>Candida</em> species and is used for the treatment of invasive candidiasis.
SMILES: O=C(OC(COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIKey: ZEMPKEQAKRGZGQ-VBJOUPRGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9<i>Z</i>,12<i>R</i>)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil.