Compound: Acetal
SMILES: O(C(OCC)C)CC
InChIKey: DHKHKXVYLBGOIT-UHFFFAOYSA-N
Synonyms: Acetal, 1,1-DIETHOXYETHANE, 105-57-7, Acetaldehyde diethyl acetal, Diethyl acetal, Diethylacetal, Ethane, 1,1-diethoxy-, Diaethylacetal, Acetale, Ethylidene diethyl ether, Acetal diethylique, Acetaal, 1,1-Dietossietano, 1,1-Diethoxy-ethaan, 1,1-Diaethoxy-aethan, Acetaldehyde, diethyl acetal, Ethylidenediethyl ether, Acetaldehyde ethyl acetal, USAF DO-45, FEMA No. 2002, 5G14F9E2HB, DTXSID6030607, NSC-7624, DTXCID4010607, NSC7624, Acetals, RefChem:551479, CHEBI:59769, 203-310-6, 1,1-diethoxy-ethane, acetaldehyde diethylacetal, MFCD00009243, Capsicum annuum l, NSC 7624, 1,1-Diethoxyacetal, Diethoxy-1,1-ethane, Ethylidine diethyl ether, CH3CH(OC2H5)2, Ethane, diethoxy-, NCGC00091076-01, Acetaal [Dutch], Acetal (natural), Acetale [Italian], Diaethylacetal [German], Acetal diethylique [French], CAS-105-57-7, 1,1-Dietossietano [Italian], 1,1-Diethoxy-ethaan [Dutch], 1,1-Diaethoxy-aethan [German], HSDB 1635, EINECS 203-310-6, UN1088, BRN 1098310, UNII-5G14F9E2HB, diethoxy-ethane, Acetal resin, Cadco acetal, AI3-24135, Acetron GP, Aceton NS, Delrin AF Blend, Acetal (Acetaldehyde diethyl acetal), Acetal (VAN), Delrin 100ST, Delrin 150SA, Delrin 500T, Delrin 550SA, Acetal [UN1088] [Flammable liquid], Delrin 100, Delrin 107, Delrin 500, Delrin 507, Delrin 570, Delrin 900, Diaethylacetal(german), Ethanal diethyl acetal, Ethylene diethyl ether, 1, 1-Diethoxyethane, Thermocomp KB-1008, ACETAL [FHFI], ACETAL [HSDB], ACETAL [MI], SCHEMBL5333, SCHEMBL9459, Acetal, >=98%, FG, SCHEMBL25998, AT-20GF, Delrin 100AF, 500AF, SCHEMBL192032, SCHEMBL199633, SCHEMBL8966464, SCHEMBL9459946, CHEMBL1338583, FEMA 2002, Acetal, natural, FG, >=97%, WLN: 2OY1 & O2, 1, 1-Diaethoxy-aethan(GERMAN), Acetaldehyde diethyl acetal, 99%, CHEBI:179533, MSK14904, Electrafil J-80/CF/10/TF/10, Tox21_111078, Tox21_200274, BBL011492, SBB058503, STL146604, AKOS005721110, MSK14904-100A, EBC-627113, FA15803, MSK14904-1000A, UN 1088, Acetal [UN1088]  [Flammable liquid], ACETALDEHYDE DIETHYL ACETAL [FCC], NCGC00091076-02, NCGC00257828-01, VS-02960, Acetal Solution in Acetonitrile, 100ug/mL, DB-040634, Acetal Solution in Acetonitrile, 1000ug/mL, D0455, NS00011924, ST51023417, EN300-20127, Acetaldehyde diethyl acetal, analytical standard, SBI-0653878.0001, F358253, Q410938, SR-01000944353, SR-01000944353-1, Acetaldehyde diethylacetal 100 microg/mL in Acetonitrile, F8880-7267, Z104476998, InChI=1/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H
Theoretical properties:
molecular_formula: C6H14O2
molecular_weight: 118.17 g/mol
exact_mass: 118.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: PUNGENT, GREEN, WOODY SOLVENT ODOR
boiling_point: 216 °F at 760 mmHg (USCG, 1999)
melting_point: -148 °F (USCG, 1999)
density: 0.831 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: MISCIBLE WITH ALCOHOL, 60% ALCOHOL, ETHER; SOL IN HEPTANE, METHYLCYCLOHEXANE, ETHYL ACETATE; PROPYL, ISOPROPYL, BUTYL & ISOBUTYL ALCOHOLS; 100 G WATER DISSOLVE 5 G ACETAL
flash_point: -5 °F (USCG, 1999)
vapor_pressure: 56.87 mmHg (USCG, 1999)
Descriptions:
{"pubchem": "1,1-Diethoxyethane is an acetal.", "chebi": null, "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "In organic chemistry, an acetal is a functional group with the connectivity R2C(OR')2. Here, the R groups can be organic fragments (a carbon atom, with arbitrary other atoms attached to that) or hydrogen, while the R' groups must be organic fragments not hydrogen. The two R' groups can be equivalent to each other (a \"symmetric acetal\") or not (a \"mixed acetal\"). An acetal is formed from and convertible to two alcohol molecules and an aldehyde or ketone, but acetals have substantially different chemical stability and reactivity as compared to the analogous carbonyl compounds. The central carbon atom has four bonds to it, and is therefore saturated and has tetrahedral geometry.\nThe term ketal is sometimes used to identify structures associated with ketones (both R groups organic fragments rather than hydrogen) rather than aldehydes and, historically, the term acetal was used specifically for the aldehyde-related cases (having at least one hydrogen in place of an R on the central carbon).  The IUPAC originally deprecated the usage of the word ketal altogether, but has since reversed its decision. However, in contrast to historical usage, ketals are now a subset of acetals, a term that now encompasses both aldehyde- and ketone-derived structures.\nIf one of the R groups has an oxygen as the first atom (that is, there are more than two oxygens single-bonded to the central carbon), the functional group is instead an orthoester. In contrast to variations of R, both R' groups are organic fragments. If one R' is a hydrogen, the functional group is instead a hemiacetal, while if both are H, the functional group is a ketone hydrate or aldehyde hydrate.\nFormation of an acetal occurs when the hydroxyl group of a hemiacetal becomes protonated and is lost as water. The carbocation that is produced is then rapidly attacked by a molecule of alcohol. Loss of the proton from the attached alcohol gives the acetal.\n\nAcetals are stable compared to hemiacetals but their formation is a reversible equilibrium as with esters. As a reaction to create an acetal proceeds, water must be removed from the reaction mixture, for example, with a Dean\u2013Stark apparatus, lest it hydrolyse the product back to the hemiacetal. The formation of acetals reduces the total number of molecules present (carbonyl + 2 alcohol \u2192 acetal + water) and therefore is generally not favourable with regard to entropy. One situation where the reaction is not entropically unfavourable is when a single diol molecule is used rather than two separate alcohol molecules (carbonyl + diol \u2192 acetal + water)."}