methyl (3R)-3-phenylbutanoate

• ChemBase ID: 152599
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C[C@H](CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C[C@H](c1ccccc1)C
• InChI: InChI=1S/C11H14O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m1/s1
• InChIKey: DSWKGCIHFICHAC-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-phenylbutanoate
• IUPAC Traditional name: methyl (3R)-3-phenylbutanoate
• Synonyms: Methyl (R)-β-methylhydrocinnamate; Methyl (R)-3-phenylbutyrate; (R)-β-甲基氢化肉桂酸甲酯; (R)-3-苯基丁酸甲酯

Database IDs

• CAS Number: 1472-07-7
• MDL Number: MFCD00077843
• Beilstein Number: 3198978
• PubChem SID: 24887282; 162246744
• PubChem CID: 641407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.488476
• LogD (pH = 7.4): 2.488476
• Log P: 2.488476
• Molar Refractivity: 51.2843 cm^3
• Polarizability: 20.29926 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.020 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.497
• Optical Rotation: [α]20/D -44±1°, c = 1% in benzene

Safety Information

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

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C11H14O2

DETAILS

Sigma Aldrich - 78275

Other Notes
Chiral standard. Chiral building block used for the synthesis of the corresponding alcohol, amide and olefin1,2,3