Basic information
- Standard SMILES
COC(=O)CC(C)c1ccccc1- InChIKey
DSWKGCIHFICHAC-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- Methyl 3-phenylbutanoate
- IUPAC
- methyl 3-phenylbutanoate
- English name
- METHYL-3-PHENYLBUTYRATE
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
Methyl 3-phenylbutanoate3-Phenylbutanoic acid methyl esterMethyl 3-phenylbutyrateHydrocinnamic acid, .beta.-methyl-, methyl esterBenzenepropanoic acid, .beta.-methyl-, methyl esterDTXSID50956109Methyl ester of .beta.-Methylbenzenepropanoic acidRefChem:355171DTXCID001384085Hydrocinnamic acid, beta-methyl-, methyl esterMethyl ester of beta-Methylbenzenepropanoic acidBenzenepropanoic acid, beta-methyl-, methyl ester
Show more names
METHYL-3-PHENYLBUTYRATE3-Phenylbutyric acid methyl esterR,S-3-Phenyl-butyricacidmethylester(R,S)-3-Phenyl-butyricacidmethylesterβ-Methylbenzenepropionic acid methyl ester
DSWKGCIHFICHAC-UHFFFAOYSA-N3461-39-0Methyl (S)-3-phenylbutanoateSCHEMBL18949823-phenyl-butyric acid methyl esterMethyl (R)-|A-methylhydrocinnamateAKOS0049058931441-20-9
Database identifiers
- CAS
3461-39-0- PubChem CID
- 137945
- DTXSID
DTXSID50956109- Nikkaji
- J102.619D
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Boiling point
- 130 · 130-132 °C(Press: 45 Torr)
- Density
- 1.013 · 1.013±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Suppliers1 total
郑州鸿尚科技有限公司0371-55932928 18937192232
Related reactions
4 records
Linked notes
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