Basic information
- CAS
72727-62-9- Standard SMILES
CC(=O)OC(C)C(C)(C)Cc1ccccc1- InChIKey
QLKMBJWEWZIWQJ-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Names & identifiers
- Preferred name
- Benzenepropanol, alpha,beta,beta-trimethyl-, 1-acetate
- IUPAC
- (3,3-dimethyl-4-phenylbutan-2-yl) acetate
- English name
- 1,2,2-trimethyl-3-phenylpropyl acetate
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
72727-62-9EINECS 276-795-5DTXSID70888175Benzenepropanol, alpha,beta,beta-trimethyl-, acetateBenzenepropanol, alpha,beta,beta-trimethyl-, 1-acetateBenzenepropanol, .alpha.,.beta.,.beta.-trimethyl-, 1-acetateRefChem:117705DTXCID4010274571,2,2-Trimethyl-3-phenylpropyl acetateQLKMBJWEWZIWQJ-UHFFFAOYSA-NBenzenepropanol, .alpha.,.beta.,.beta.-trimethyl-, acetate3,3-Dimethyl-4-phenylbutan-2-yl acetate
Show more names
Benzenepropanol, α,β,β-trimethyl-, 1-acetateAcetic acid 1,2,2-trimethyl-3-phenylpropyl ester
NS00063614
Database identifiers
- CAS
72727-62-9- PubChem CID
- 175126
- DTXSID
DTXSID70888175- EC Number
- 276-795-5
- Nikkaji
- J296.361B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 297.6 · 297.6±19.0 °C(Predicted)
- Density
- 0.978 · 0.978±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- Benzenepropanol, .alpha.,.beta.,.beta.-trimethyl-, acetate (72727-62-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenepropanol, .alpha.,.beta.,.beta.-trimethyl-, 1-acetate: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…