(3S)-3-phenylbutanoic acid

• ChemBase ID: 152629
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C[C@@H](CC(=O)O)c1ccccc1
• Canonical SMILES: C[C@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
• InChIKey: ZZEWMYILWXCRHZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-phenylbutanoic acid
• IUPAC Traditional name: (3S)-3-phenylbutanoic acid
• Synonyms: (S)-β-Methylhydrocinnamic acid; (S)-3-Phenylbutyric acid; (S)-β-甲基氢化肉桂酸; (S)-3-苯基丁酸

Database IDs

• CAS Number: 772-15-6
• MDL Number: MFCD00077842
• Beilstein Number: 4663842
• PubChem SID: 24887277; 162246773
• PubChem CID: 852991

CALCULATED PROPERTIES

• Acid pKa: 4.7924767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5579449
• LogD (pH = 7.4): -0.21691492
• Log P: 2.3425817
• Molar Refractivity: 46.5152 cm^3
• Polarizability: 18.200377 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/0.3 mmHg(lit.)
• Density: 1.069 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.518
• Optical Rotation: [α]20/D +57±2°, c = 1% in benzene

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (sum of enantiomers, HPLC)
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 78240

Packaging
1, 5 mL in glass bottle