1-phenylethyl 3-methylbutanoate

• ChemBase ID: 108359
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CC(C)CC(=O)OC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)OC(=O)CC(C)C
• InChI: InChI=1S/C13H18O2/c1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: WYWVAOQKWGNZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethyl 3-methylbutanoate
• IUPAC Traditional name: 1-phenylethyl 3-methylbutanoate
• Synonyms: STYRALLYL ISOVALERATE

Database IDs

• CAS Number: 56961-73-0
• PubChem SID: 162090144
• PubChem CID: 92595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4957201
• LogD (pH = 7.4): 3.4957201
• Log P: 3.4957201
• Molar Refractivity: 60.2207 cm^3
• Polarizability: 23.983458 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207089

MP Biomedicals Rare Chemical collection