4-ethylbenzoic acid

• ChemBase ID: 79458
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: ZQVKTHRQIXSMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzoic acid
• IUPAC Traditional name: 4-ethylbenzoic acid
• Synonyms: P-Ethylbenzoic acid; 4-Ethylbenzoic acid; 4-Ethylbenzoic acid; 4-乙基苯甲酸; 对乙基苯甲酸

Database IDs

• CAS Number: 619-64-7
• EC Number: 210-605-3
• MDL Number: MFCD00002570
• Beilstein Number: 2041840
• PubChem SID: 24851479; 162044221
• PubChem CID: 12086

CALCULATED PROPERTIES

• Acid pKa: 4.2494245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3167928
• LogD (pH = 7.4): -0.41040748
• Log P: 2.5888188
• Molar Refractivity: 42.9564 cm^3
• Polarizability: 16.254683 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C; 112 - 114°C; 112-113 °C(lit.); 112-113°C
• Hydrophobicity(logP): 2.913

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: C2H5C6H4CO2H

DETAILS

Sigma Aldrich - 191280

Packaging
25 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 191280.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.