3,4-Dimethylbenzoic Acid , ≥99.0% , 619-04-5

Synonym(s):
asym.-o-Xylylic acid

CAS NO.：619-04-5

Empirical Formula: C9H10O2

Molecular Weight: 150.17

MDL number: MFCD00002524

EINECS: 210-576-7

PRODUCT Properties

• Melting point: 163-165 °C (lit.)
• Boiling point: 271.51°C (estimate)
• Density: 1.0937 (estimate)
• refractive index: 1.5188 (estimate)
• storage temp.: Sealed in dry,Room Temperature
• pka: 4.44±0.10(Predicted)
• form: Crystalline Powder
• color: White to beige
• Water Solubility: 129.2mg/L(temperature not stated)
• BRN: 907267
• InChI: InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
• InChIKey: OPVAJFQBSDUNQA-UHFFFAOYSA-N
• SMILES: C(O)(=O)C1=CC=C(C)C(C)=C1
• CAS DataBase Reference: 619-04-5(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoic acid, 3,4-dimethyl-(619-04-5)
• EPA Substance Registry System: 3,4-Dimethylbenzoic acid (619-04-5)

Description and Uses

3,4-Dimethylbenzoic acid (3,4-DMBA) can be used as a toxicological marker. In a study on the inhalation exposure of rats to pseudocumene (1,2,4-trimethylbenzene), 3,4-DMBA was identified as one of three dimethylbenzoic acid isomers produced by the metabolism of pseudocumene. Following hydrolysis, it was quantitatively measured in the lungs, liver, kidneys and urine, accounting for 51–62 per cent of the total DMBA isomers in urine [1]. Furthermore, it can also serve as an intermediate in organic synthesis.

Safety

• Symbol(GHS): GHS07
• Signal word: Warning
• Hazard statements: H335-H315-H319
• Precautionary statements: P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
• PPE: Eyeshields, Gloves, type N95 (US)
• Hazard Codes: Xi,Xn
• Risk Statements: 36/37/38-22
• Safety Statements: 22-24/25-37/39-26
• WGK Germany: 3
• RTECS: DG8734020
• TSCA: TSCA listed
• HS Code: 29163900
• Storage Class: 13 - Non Combustible Solids