2-phenylpropyl acetate

• ChemBase ID: 109006
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(COC(=O)C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)COC(=O)C
• InChI: InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: RVPTTWAAIKMYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropyl acetate
• IUPAC Traditional name: 2-phenylpropyl acetate
• Synonyms: HYDRATROPIC ACETATE

Database IDs

• CAS Number: 10402-52-5
• PubChem SID: 162094504
• PubChem CID: 25239

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3006556
• LogD (pH = 7.4): 2.3006556
• Log P: 2.3006556
• Molar Refractivity: 51.252 cm^3
• Polarizability: 20.299007 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209509

MP Biomedicals Rare Chemical collection