Basic information
- CAS
10415-88-0- Standard SMILES
CC(=O)OC(C)CCc1ccccc1- InChIKey
IVEWTAOGAGBQGG-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
4-Phenyl-2-butyl acetate is a member of benzenes.
Names & identifiers
- Preferred name
- 1-Phenyl-3-acetoxybutane
- IUPAC
- 4-phenylbutan-2-yl acetate
- English name
- 4-Phenyl-2-butyl acetate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
4-Phenyl-2-butyl acetate4-phenylbutan-2-yl acetate10415-88-01-Phenyl-3-acetoxybutane2-Butanol, 4-phenyl-, acetate4-Phenyl-2-butanol acetatealpha-Methylbenzenepropanol acetateBenzenepropanol, .alpha.-methyl-, acetateFEMA No. 28821-Methyl-3-phenylpropyl acetatePhenylethyl methyl carbinyl acetateBenzenepropanol, alpha-methyl-, acetate
Show more names
4-phenylbut-2-yl acetateCH3C(O)OCH(CH3)CH2CH2C6H54-PHENYL-2-BUTYL ACETATE 98+%alpha-methyl-benzenepropanoacetateα-Methylbenzene-1-propanol acetatePhenylpropanol, alpha-methyl, acetate
7BV1134YBVBenzenepropanol, alpha-methyl-, 1-acetateEINECS 233-890-6Benzenepropanol, .alpha.-methyl-, 1-acetateDTXSID208642674-PHENYL-2-BUTYL ACETATE [FHFI]RefChem:435627DTXCID90215080
Database identifiers
- CAS
10415-88-0、59960-25-7
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.980
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point72-74 °C (0.5 mm Hg)
Refractive Index1.498-1.505
Physical Descriptioncolourless oily liquid with a mild, green, fruity odour
Physicochemical properties
- Boiling point
- 72 · 72-74 °C
- Density
- 0.99 · 0.99
- refractive index
- 1.51 · 1.5100 (estimate)
Safety & regulation
Hazard information
Regulatory Information
Chemical: Benzenepropanol, .alpha.-methyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanol, .alpha.-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
- safety_code
- 24/25
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanol, .alpha.-methyl-, 1-acetate: INACTIVE
Preparation methods
PreparationBy acetylation of the corresponding alcohol; the racemic and the dextrorotatory forms are known.
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
吉良化学21-62165282 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
重庆卡兰医药有限公司[email protected]
Additional notes
DefinitionChEBI: 4-Phenyl-2-butyl acetate is a member of benzenes.
Related reactions
7 records
Compound notes
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