3-Phenylallyl 2-methylbutyrate
Basic information
- CAS
67883-77-6- Standard SMILES
CCC(C)C(=O)OC/C=C/c1ccccc1- InChIKey
OQFRRXKRZQFDEI-JXMROGBWSA-N- Molecular formula
- C14H18O2
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.13067981
Overview
(2E)-3-phenylprop-2-en-1-yl 2-methylbutanoate has been reported in Artemisia salsoloides with data available.
Names & identifiers
- Preferred name
- 3-Phenylallyl 2-methylbutyrate
- IUPAC
- [(E)-3-phenylprop-2-enyl] 2-methylbutanoate
- English name
- 3-phenylallyl 2-methylbutyrate
- Molecular formula
- C14H18O2
- Molecular weight
- 218.29
Names & synonyms
Cinnamyl 2-methylbutyrate3-Phenylallyl 2-methylbutyrate67883-77-6EINECS 267-552-4Butanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester[(E)-3-phenylprop-2-enyl] 2-methylbutanoate((E)-3-phenylprop-2-enyl) 2-methylbutanoateRefChem:281785267-552-4NS00053284Butanoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester
Database identifiers
- CAS
67883-77-6- PubChem CID
- 6437280
- EC Number
- 267-552-4
- Nikkaji
- J2.536.017F、J287.624H
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 323 · 323.0±21.0 °C(Predicted)
- Density
- 1.006 · 1.006±0.06 g/cm3(Predicted)
- LogP
- 4.028 · 4.028 (est)
- EPA Substance Registry System
- 2 · Cinnamyl 2-methylbutyrate (67883-77-6)
- 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 InformationButanoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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