methyl 9-phenylnonanoate

• ChemBase ID: 63976
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: C(CCC(=O)OC)CCCCCc1ccccc1
• Canonical SMILES: COC(=O)CCCCCCCCc1ccccc1
• InChI: InChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3
• InChIKey: QIDSVRONUDDBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-phenylnonanoate
• IUPAC Traditional name: methyl 9-phenylnonanoate
• Synonyms: Benzenedecanoic acid

Database IDs

• CAS Number: 18017-73-7
• MDL Number: MFCD00037804
• PubChem SID: 162029715
• PubChem CID: 561839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.868869
• LogD (pH = 7.4): 4.868869
• Log P: 4.868869
• Molar Refractivity: 74.3417 cm^3
• Polarizability: 29.445404 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%