octyl 2-phenylacetate

• ChemBase ID: 110816
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CCCCCCCCOC(=O)Cc1ccccc1
• Canonical SMILES: CCCCCCCCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
• InChIKey: VGYPAVUJUMQTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2-phenylacetate
• IUPAC Traditional name: octyl 2-phenylacetate
• Synonyms: OCTYL PHENYLACETATE

Database IDs

• CAS Number: 122-45-2
• PubChem SID: 162096169
• PubChem CID: 61050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8590617
• LogD (pH = 7.4): 4.8590617
• Log P: 4.8590617
• Molar Refractivity: 74.4123 cm^3
• Polarizability: 29.521479 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216458

MP Biomedicals Rare Chemical collection