1,2-Dimethylpropyl acetate
Basic information
- CAS
5343-96-4- Standard SMILES
CC(=O)OC(C)C(C)C- InChIKey
ZLSXRPTWWRGMTJ-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- 1,2-Dimethylpropyl acetate
- IUPAC
- 3-methylbutan-2-yl acetate
- English name
- Acetic acid 1,2-dimethylpropyl ester
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
1,2-Dimethylpropyl acetate5343-96-41,2-Dimethylpropyl ethanoate2-Butanol, 3-methyl-, acetate3-Methyl-2-butyl acetateDTXSID00277038CH3C(O)OCH(CH3)CH(CH3)2Acetic acid, 1,2-dimethylpropyl esterRefChem:71988DTXCID70228198ZLSXRPTWWRGMTJ-UHFFFAOYSA-N3-methylbutan-2-yl acetate
Show more names
Acetic acid 3-methylbutan-2-yl esterAcetic acid 1,2-dimethylpropyl ester
NSC-518methyl isopropyl acetateHSE9GN8DUESCHEMBL632271NSC518SCHEMBL79533552-Butanol, 3-methyl-, 2-acetateacetic acid 3-methyl-but-2-yl ester
Database identifiers
- CAS
5343-96-4- PubChem CID
- 219337
- DTXSID
DTXSID00277038- UNII
- HSE9GN8DUE
- Nikkaji
- J100.395J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Physicochemical properties
- Melting point
- -74.65 °C · -74.65°C (estimate)
- Boiling point
- 140.89 °C · 140.89°C (estimate)
- Density
- 0.86 · 0.8600
- refractive index
- 1.3932 · 1.3932
- Henry's Law Constant
- 2.9 · 2.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 2.002 · 2.002 (est)
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Compound notes
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