3,4-Dimethylbenzaldehyde - ≥97% , CAS No.5973-71-7

CAS: 5973-71-7 Cat. No.: D123177 Fórmula: C₉H₁₀O Peso molecular: 134.18 Beilstein Registry Number: 7(4)707 Número EC: 227-770-2

GRADE & PURITY ≥97%

Synonyms

3 pound not4-dimethylbenzaldehyde | 3,4 dimethyl benzaldehyde | InChI=1/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 | 3,4-DIMETHYLBENZALDEHYDE | 3,4-di-methylbenzaldehyde | 3,4-DiMethyl-Benzaldehyde | AKOS009075842 | 16G1J12ARB | EN300-22064 | NCGC00255646

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Usually used in the synthesis of 3,4-dimethylmethcathinone (DMMC) and 3,4-dimethyl-dibenzylidene sorbitol.

Specifications

Sinónimos

3 pound not4-dimethylbenzaldehyde | 3,4 dimethyl benzaldehyde | InChI=1/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 | 3,4-DIMETHYLBENZALDEHYDE | 3,4-di-methylbenzaldehyde | 3,4-DiMethyl-Benzaldehyde | AKOS009075842 | 16G1J12ARB | EN300-22064 | NCGC00255646

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504753076

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753076

Sonrisas canónicas

CC1=C(C=C(C=C1)C=O)C

IUPAC Name

3,4-dimethylbenzaldehyde

InChIKey

POQJHLBMLVTHAU-UHFFFAOYSA-N

INCHI

1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3

Isómeros SMILES

CC1=C(C=C(C=C1)C=O)C

WGK Alemania

3

Peso molecular

134.18

Beilstein

7(4)707

Reaxy-Rn

1634270

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1634270&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: o-Xylenes Benzaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• External Descriptors: Not available

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

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol, ether, toluene. Insoluble in water.
• Sensibilidad: Air Sensitive
• Índice de refracción: 1.551
• Punto de inflamación (°C): 98 °C
• Punto de ebullición (°C): 226°C
• Peso molecular: 134.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 134.073 Da
• Monoisotopic Mass: 134.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 5973-71-7, the molecular formula is C9H10O, and the molecular weight is 134.18 g/mol. InChIKey POQJHLBMLVTHAU-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.