4-pentylbenzoic acid

• ChemBase ID: 79453
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=C(c1ccc(cc1)CCCCC)O
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
• InChIKey: CWYNKKGQJYAHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbenzoic acid
• IUPAC Traditional name: benzoic acid, 4-pentyl-
• Synonyms: 4-Pentylbenzoic acid; p-n-PENTYL BENZOIC ACID; 4-Pentylbenzoic acid; 4-n-Amylbenzoic acid; 4-n-Pentylbenzoic acid; 4-正戊基苯甲酸

Database IDs

• CAS Number: 26311-45-5
• EC Number: 247-607-9
• MDL Number: MFCD00002572
• Beilstein Number: 2044798
• PubChem SID: 24853826; 162044216
• PubChem CID: 33479

CALCULATED PROPERTIES

• Acid pKa: 4.2440133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6454022
• LogD (pH = 7.4): 0.919493
• Log P: 3.9225247
• Molar Refractivity: 56.7594 cm^3
• Polarizability: 21.779303 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C
• Boiling Point: 260.7@746°C

Safety Information

• Storage Warning: Irritant
• RTECS: DH6273000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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+%; 97%; 99%
• Linear Formula: CH3(CH2)4C6H4CO2H

DETAILS

MP Biomedicals - 05225997

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 230650

Packaging
5 g in glass bottle