4-heptylbenzoic acid

• ChemBase ID: 147417
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CCCCCCCc1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
• InChIKey: VSUKEWPHURLYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptylbenzoic acid
• IUPAC Traditional name: 4-heptylbenzoic acid
• Synonyms: 4-Heptylbenzoic acid; 4-n-Heptylbenzoic acid; 4-庚基苯甲酸; 4-正庚基苯甲酸

Database IDs

• CAS Number: 38350-87-7
• EC Number: 253-894-1
• MDL Number: MFCD00009722
• Beilstein Number: 2047135
• PubChem SID: 24853824; 162241605
• PubChem CID: 170036

CALCULATED PROPERTIES

• Acid pKa: 4.244013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5345392
• LogD (pH = 7.4): 1.8086301
• Log P: 4.811662
• Molar Refractivity: 65.9614 cm^3
• Polarizability: 25.466127 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99+%
• Linear Formula: CH3(CH2)6C6H4CO2H

DETAILS

Sigma Aldrich - 230642

Packaging
5 g in glass bottle