2-phenylethyl pentanoate

• ChemBase ID: 110862
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCCCC(=O)OCCc1ccccc1
• Canonical SMILES: CCCCC(=O)OCCc1ccccc1
• InChI: InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
• InChIKey: PDGPIBIURNPBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl pentanoate
• IUPAC Traditional name: 2-phenylethyl pentanoate
• Synonyms: β-PHENYLETHYL VALERATE

Database IDs

• CAS Number: 7460-74-4
• PubChem SID: 162096012
• PubChem CID: 81964

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5253558
• LogD (pH = 7.4): 3.5253558
• Log P: 3.5253558
• Molar Refractivity: 60.6093 cm^3
• Polarizability: 23.987684 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216671

MP Biomedicals Rare Chemical collection