| Identification | More | [Name]
3,4-Dimethylbenzoic acid | [CAS]
619-04-5 | [Synonyms]
3,4-DIMETHYLBENZOIC ACID
AKOS BBS-00007820
ASYM-O-XYLYLIC ACID
O-XYLENE-4-CARBOXYLIC ACID
RARECHEM AL BO 0330
1-Carboxy-3,4-dimethylbenzene
3,4-dimethyl-benzoicaci
Benzoic acid, 3,4-dimethyl-(7CI,8CI,9CI)
3,4-DIMETHYLBENZOICAICD
Xylylic acid | [EINECS(EC#)]
210-576-7 | [Molecular Formula]
C9H10O2 | [MDL Number]
MFCD00002524 | [Molecular Weight]
150.17 | [MOL File]
619-04-5.mol |
| Chemical Properties | Back Directory | [Appearance]
white to beige crystalline powder | [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 | [form ]
Crystalline Powder | [pka]
4.44±0.10(Predicted) | [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]
619-04-5(EPA Substance) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,Xn | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R22:Harmful if swallowed. | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S37/39:Wear suitable gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [WGK Germany ]
3
| [RTECS ]
DG8734020
| [TSCA ]
Yes | [HS Code ]
29163900 | [Storage Class]
13 - Non Combustible Solids |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
Benzeneacetaldehyde, 3,4-dimethyl-α-oxo--->3,4-Dimethyl-cyclohex-3-enecarboxylic acid-->{3,4-Me2C6H3N2}{BF4}-->2,3-Dimethylbenzoic acid-->2,4-Dimethylbenzoic acid-->3',4'-Dimethylacetophenone-->Formic acid | [Preparation Products]
Vadimezan-->isoindoline-5-carboxylic acid-->Methyl isoindoline-5-carboxylate-->Methyl 3,4-dimethylbenzoate-->1,2-Benzenedicarboxylic acid, 4,5-dimethyl--->1(3H)-Isobenzofuranone, 5-fluoro--->2-Methyl-1,4-benzenedicarboxylic acid |
| Hazard Information | Back Directory | [Chemical Properties]
white to beige crystalline powder | [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. | [Definition]
ChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. | [Purification Methods]
Crystallise it from EtOH or H2O (m 168-168.5o), and sublime it in vacuo. The phenyl ester has m 68o (from EtOH or pet ether) and b 155-157o/2mm. [Beilstein 9 II 353, 9 III 2441, 9 IV 1803.] | [References]
[1]
Świercz, R., Wąsowicz, W., & Majcherek, W. (2005). Dimethylbenzoic Acid Isomers in Lung, Kidney, Liver and Urine of Rats after Single and Repeated Inhalation Exposure to Pseudocumene. Polish Journal of Environmental Studies, 14. |
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