4-octylbenzoic acid

• ChemBase ID: 79451
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: O=C(c1ccc(cc1)CCCCCCCC)O
• Canonical SMILES: CCCCCCCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
• InChIKey: ZQLDNJKHLQOJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octylbenzoic acid
• IUPAC Traditional name: benzoic acid, 4-octyl-
• Synonyms: 4-octylbenzoic acid; 4-Octylbenzoic acid; p-n-OCTYL BENZOIC ACID; 4-n-Octylbenzoic acid; 4-辛基苯甲酸; 4-正辛基苯甲酸

Database IDs

• CAS Number: 3575-31-3
• EC Number: 222-692-5
• MDL Number: MFCD00042649
• Beilstein Number: 1954607
• PubChem SID: 24863289; 162044214
• PubChem CID: 19147

CALCULATED PROPERTIES

• Acid pKa: 4.244013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9791079
• LogD (pH = 7.4): 2.2531989
• Log P: 5.256231
• Molar Refractivity: 70.5624 cm^3
• Polarizability: 27.31022 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97-98 °C(lit.); 97-98°C

Safety Information

• RTECS: DH5945000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)7C6H4CO2H

DETAILS

MP Biomedicals - 05226114

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 374202

Packaging
1 g in glass bottle