Citronelloxyacetaldehyde , CAS No.7492-67-3

CAS: 7492-67-3 Cat. No.: C1056707 Fórmula: C₁₂H₂₂O₂ Peso molecular: 198.300 Número CE: 231-324-2

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC(CCC=C(C)C)CCOCC=O

IUPAC Name

2-(3,7-dimethyloct-6-enoxy)acetaldehyde

InChIKey

LMETVDMCIJNNKH-UHFFFAOYSA-N

INCHI

1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

Peso molecular

198.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic monoterpenoids
• Alternative Parents: Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• 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

Propriedades químicas e físicas

• Peso molecular: 198.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 198.162 Da
• Monoisotopic Mass: 198.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1