3,4-Dimethylbenzoic Acid - ≥99% , CAS No.619-04-5

CAS: 619-04-5 Cat. No.: D134702 Formula: C₉H₁₀O₂ Peso molecolare: 150.18 Beilstein Registry Number: 9(2)353 Numero EC: 210-576-7

GRADE & PURITY ≥99%

Synonyms

InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) | 4-09-00-01803 (Beilstein Handbook Reference) | OPVAJFQBSDUNQA-UHFFFAOYSA- | 3,4-DIMETHYLBENZOIC ACID | 3,4-DiMethyl-Benzoic Acid | NCGC00338539-01 | SY001153 | AE-562/40207816 | UNII-Z2TCZ

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) | 4-09-00-01803 (Beilstein Handbook Reference) | OPVAJFQBSDUNQA-UHFFFAOYSA- | 3,4-DIMETHYLBENZOIC ACID | 3,4-DiMethyl-Benzoic Acid | NCGC00338539-01 | SY001153 | AE-562/40207816 | UNII-Z2TCZ

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

• Pubchem Sid: 488181531
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181531
• Sorrisi canonici: CC1=C(C=C(C=C1)C(=O)O)C
• IUPAC Name: 3,4-dimethylbenzoic acid
• InChIKey: OPVAJFQBSDUNQA-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
• Isomeri SMILES: CC1=C(C=C(C=C1)C(=O)O)C
• WGK Germania: 3
• RTECS: DG8734020
• Peso molecolare: 150.18
• Beilstein: 9(2)353
• Reaxy-Rn: 907267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: o-Xylenes Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - O-xylene - Xylene - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: dimethylbenzoic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Punto di fusione (°C): 164-167℃
• Peso molecolare: 150.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Riferimenti

1. Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun.  (2022)  Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra.  FUEL,      [PMID:] [10.1016/j.fuel.2022.125092]

2. Peng-Fei Qian, Tao Wang, Wen-Hao Geng, Ze-Long Bao, Li-Chao Jing, Yu-Long Guo, Tong-Yu Li, Tian-Li Wang, Yue-Xin Wang, Hong-Zhang Geng.  (2025)  All-solution processed layer-by-layer deposition of multifunctional flexible transparent conductive films with ultra-high adhesion.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2025.106830]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 619-04-5, the molecular formula is C9H10O2, and the molecular weight is 150.18 g/mol. InChIKey OPVAJFQBSDUNQA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.