2,2-Dimethylchroman-4-one - ≥97% , CAS No.3780-33-4

CAS: 3780-33-4 Cat. No.: D710245 Formule: C₁₁H₁₂O₂ Poids moléculaire: 176.21 Numéro CE: 676-121-3

QUALITÉ & PURETÉ ≥97%

Synonyms

2,2-Dimethyl-chroman-4-one

Storage

Store at 2-8°C

Shipped In

Wet ice

Spécifications

Synonymes

2,2-Dimethyl-chroman-4-one

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Pubchem Sid

528755139

Sourires canoniques

CC1(CC(=O)C2=CC=CC=C2O1)C

IUPAC Name

2,2-dimethyl-3H-chromen-4-one

InChIKey

DUTNTKTZIQAPGA-UHFFFAOYSA-N

INCHI

1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3

Isomères SMILES

CC1(CC(=O)C2=CC=CC=C2O1)C

Poids moléculaire

176.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Chromones Aryl alkyl ketones Alkyl aryl ethers Benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Chromone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Poids moléculaire: 176.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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