2,5-Dimethylbenzaldehyde - ≥95% , CAS No.5779-94-2

CAS: 5779-94-2 Cat. No.: D301675 Peso molecular: 134.18 Número EC: 227-303-2

GRADE & PURITY ≥95%

Synonyms

6M224X1615 | AC-28485 | EN300-20658 | W-105442 | DTXSID0075449 | UNII-6M224X1615 | Isoxylaldehyde | YSWG666 | AKOS000120289 | MFCD00003342 | 2,5-Dimethylbenzaldehyde, 99% | A831605 | AS-58131 | 2,5-DIMETHYLBENZALDEHYDE | FT-0610453 | SY017911 | SCHEMBL268

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

2,5-Dimethylbenzaldehyde is useful for building asymmetric top molecules. 2,5-DMBA has also been used to analyze vehicle carbon emissions.

Specifications

Sinónimos

6M224X1615 | AC-28485 | EN300-20658 | W-105442 | DTXSID0075449 | UNII-6M224X1615 | Isoxylaldehyde | YSWG666 | AKOS000120289 | MFCD00003342 | 2, 5-Dimethylbenzaldehyde, 99% | A831605 | AS-58131 | 2, 5-DIMETHYLBENZALDEHYDE | FT-0610453 | SY017911 | SCHEMBL268

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488182732
• Sonrisas canónicas: CC1=CC(=C(C=C1)C)C=O
• IUPAC Name: 2,5-dimethylbenzaldehyde
• InChIKey: SMUVABOERCFKRW-UHFFFAOYSA-N
• INCHI: 1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1)C)C=O
• Peso molecular: 134.18
• Reaxy-Rn: 1927303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1927303&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: p-Xylenes Benzaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-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: Not miscible in water.
• Sensibilidad: Air Sensitive
• Índice de refracción: n20/D 1.544
• Punto de ebullición (°C): 104.5-106.5 °C/14 mmHg
• Peso molecular: 134.170 g/mol
• XLogP3: 2.100
• 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

Referencias

1. Yuanyuan Huang, Jing Jin, Wei Cao, Yin Wang.  (2024)  Identification and Biotransformation of Volatile Markers During the Early Stage of Zygosaccharomyces rouxii and Zygosaccharomyces mellis Contamination in Acacia Honey.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39392611] [10.1021/acs.jafc.4c06157]