5-Methyl-2-octanone - ≥80%(GC) , CAS No.58654-67-4

CAS: 58654-67-4 Cat. No.: M158727 Formule: C₉H₁₈O Poids moléculaire: 142.24 Numéro CE: 261-382-4

GRADE & PURITY ≥80%(GC)

Synonyms

5-Methyl-2-octanone | NCGC00356971-01 | Methyl 3-methylhexyl ketone | MFCD00059414 | D91303 | M0278 | CAS-58654-67-4 | EINECS 261-382-4 | Q27294006 | EN300-1866301 | Tox21_303922 | 5-Methyloctan-2-one | 5-PHENYL-PENT-2-EN-4-YNOICACIDMETHYLESTER | BRN 1746

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

5-Methyl-2-octanone | NCGC00356971-01 | Methyl 3-methylhexyl ketone | MFCD00059414 | D91303 | M0278 | CAS-58654-67-4 | EINECS 261-382-4 | Q27294006 | EN300-1866301 | Tox21_303922 | 5-Methyloctan-2-one | 5-PHENYL-PENT-2-EN-4-YNOICACIDMETHYLESTER | BRN 1746

Spécifications et pureté

≥80%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥80%(GC)

Noms et identifiants

• Sourires canoniques: CCCC(C)CCC(=O)C
• IUPAC Name: 5-methyloctan-2-one
• InChIKey: UPVLGOPSYZTLGB-UHFFFAOYSA-N
• INCHI: 1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3
• Isomères SMILES: CCCC(C)CCC(=O)C
• RTECS: RH1535000
• Numéro ONU: 1224
• Groupe d'emballage: III
• Poids moléculaire: 142.24
• Reaxy-Rn: 1746333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1746333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

• Indice de réfraction: 1.42
• Point d'éclair (°C): 58 °C
• Point d'ébullition (°C): 102°C/50mmHg(lit.)
• Poids moléculaire: 142.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 142.136 Da
• Monoisotopic Mass: 142.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 96.900
• 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