4-butylbenzoic acid

• ChemBase ID: 87025
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(c1ccc(cc1)CCCC)O
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
• InChIKey: JFKUBRAOUZEZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzoic acid
• IUPAC Traditional name: 4-butylbenzoic acid
• Synonyms: 4-Butylbenzoic acid; 4-Butylbenzoic acid; 4-n-Butylbenzoic acid; 4-丁基苯甲酸; 4-正丁基苯甲酸

Database IDs

• CAS Number: 20651-71-2
• EC Number: 243-940-9
• MDL Number: MFCD00002571
• Beilstein Number: 2044046
• PubChem SID: 24853822; 162074141
• PubChem CID: 88631

CALCULATED PROPERTIES

• Acid pKa: 4.244033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2008517
• LogD (pH = 7.4): 0.47493792
• Log P: 3.477956
• Molar Refractivity: 52.1584 cm^3
• Polarizability: 19.936798 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-113 °C(lit.); 100-113°C; 101-102 °C

Safety Information

• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 97%; 99%
• Grade: puriss.
• Linear Formula: CH3(CH2)3C6H4CO2H

DETAILS

Sigma Aldrich - 230626

Packaging
5 g in glass bottle