methyl 8-phenyloctanoate

• ChemBase ID: 63820
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C(CCC(=O)OC)CCCCc1ccccc1
• Canonical SMILES: COC(=O)CCCCCCCc1ccccc1
• InChI: InChI=1S/C15H22O2/c1-17-15(16)13-9-4-2-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3
• InChIKey: JGJIJZPBFKSQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-phenyloctanoate
• IUPAC Traditional name: methyl 8-phenyloctanoate
• Synonyms: Benzenenonanoic acid

Database IDs

• CAS Number: 16269-06-0
• MDL Number: MFCD00037803
• PubChem SID: 162029559
• PubChem CID: 66521704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4243
• LogD (pH = 7.4): 4.4243
• Log P: 4.4243
• Molar Refractivity: 69.7407 cm^3
• Polarizability: 27.600325 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%