methyl 7-phenylheptanoate

• ChemBase ID: 302516
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: COC(=O)CCCCCCc1ccccc1
• Canonical SMILES: COC(=O)CCCCCCc1ccccc1
• InChI: InChI=1S/C14H20O2/c1-16-14(15)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
• InChIKey: FZSNATXOGRAOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-phenylheptanoate
• IUPAC Traditional name: methyl 7-phenylheptanoate
• Synonyms: 7-Phenylheptanoic acid methyl ester; Methyl 7-phenylheptanoate; 7-苯庚酸甲酯

Database IDs

• CAS Number: 101689-18-3
• EC Number: 000-000-0
• MDL Number: MFCD02093971
• Beilstein Number: 2694776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9797316
• LogD (pH = 7.4): 3.9797316
• Log P: 3.9797316
• Molar Refractivity: 65.1397 cm^3
• Polarizability: 25.755507 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ca 155°C/1.5mm
• Refractive Index: 1.4946

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%