4-butoxybenzoic acid

• ChemBase ID: 25651
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1ccc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybenzoic acid
• IUPAC Traditional name: P-butoxybenzoic acid
• Synonyms: 4-n-Butoxybenzoic acid; 4-Butoxybenzoic acid; 4-Butoxybenzoic acid; 4-正丁氧基苯甲酸; 4-丁氧基苯甲酸

Database IDs

• CAS Number: 1498-96-0
• EC Number: 216-104-6
• MDL Number: MFCD00002546
• PubChem SID: 160988958; 24847604
• PubChem CID: 72971

CALCULATED PROPERTIES

• Acid pKa: 4.362495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6307656
• LogD (pH = 7.4): -0.11957117
• Log P: 2.7970564
• Molar Refractivity: 53.651 cm^3
• Polarizability: 20.697567 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-147°C (C-N); 147-150 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3OC6H4CO2H

DETAILS

Sigma Aldrich - 124206

Packaging
25, 100 g in glass bottle