4-propylbenzoic acid

• ChemBase ID: 79460
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1ccc(cc1)CCC)O
• Canonical SMILES: CCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)
• InChIKey: ATZHGRNFEFVDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylbenzoic acid
• IUPAC Traditional name: 4-propylbenzoic acid
• Synonyms: 4-Propylbenzoic acid; 4-Propylbenzoic acid; 4-n-Propylbenzoic acid; 4-丙基苯甲酸; 4-正丙基苯甲酸

Database IDs

• CAS Number: 2438-05-3
• EC Number: 000-000-0
• MDL Number: MFCD00013996
• Beilstein Number: 1934550
• PubChem SID: 24860093; 162044223
• PubChem CID: 137601

CALCULATED PROPERTIES

• Acid pKa: 4.2445254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7567471
• LogD (pH = 7.4): 0.030715087
• Log P: 3.0333874
• Molar Refractivity: 47.5574 cm^3
• Polarizability: 18.09513 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-144°C; 141 - 143°C; 142-144 °C(lit.); 142-144°C
• Hydrophobicity(logP): 3.442

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98+%
• Linear Formula: CH3CH2CH2C6H4CO2H

DETAILS

Sigma Aldrich - 332976

Packaging
1 g in glass bottle