Basic information
- CAS
56961-73-0- Standard SMILES
CC(C)CC(=O)OC(C)c1ccccc1- InChIKey
WYWVAOQKWGNZHN-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Butanoic acid, 3-methyl-, 1-phenylethyl ester
- IUPAC
- 1-phenylethyl 3-methylbutanoate
- English name
- 1-phenylethyl isovalerate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
56961-73-0Butanoic acid, 3-methyl-, 1-phenylethyl esterEINECS 260-474-1DTXSID10866598RefChem:571425DTXCID608148671-phenylethyl 3-methylbutanoate1-Phenylethyl isovalerateSTYRALLYL ISOVALERATESCHEMBL872826WYWVAOQKWGNZHN-UHFFFAOYSA-N1-PHENYLETHYL 3-METHYLBUTYRATE
Show more names
β-Phenetyl isovalerate1-phenethyl isovalerate3-Methylbutyric acid 1-phenylethyl ester3-Methylbutanoic acid 1-phenylethyl ester3-Methylbutanoic acid α-methylbenzyl ester
DB-250475NS00054407
Database identifiers
- CAS
56961-73-0- PubChem CID
- 92595
- DTXSID
DTXSID10866598- EC Number
- 260-474-1
- Nikkaji
- J260.932K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- LogP
- 3.724 · 3.724 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · Butanoic acid, 3-methyl-, 1-phenylethyl ester (56961-73-0)
- 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.
Hazard information
Regulatory InformationChemical: Butanoic acid, 3-methyl-, 1-phenylethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3-methyl-, 1-phenylethyl ester: INACTIVE
Suppliers3 total
吉良化学21-62165282 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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