2,2-Dimethyl-3-hexanone - ≥95% , CAS No.5405-79-8

CAS: 5405-79-8 Cat. No.: D185098 Summenformel: C₈H₁₆O Molekulargewicht: 128.2 EG-Nummer: 611-088-0

GRADE & PURITY ≥95%

Synonyms

MFCD00027140 | 2,2-dimethylhexane-3-one | NSC 5229 | DTXSID60277953 | 2,2-Dimethy-3-hexanone | SCHEMBL330284 | 3-Hexanone, 2,2-dimethyl- | tert-Butyl n-propyl ketone | 2,2-Dimethyl-3-hexanone | A829935 | AKOS009158969 | EN300-222176 | 2,2-dimethyl-hexan-3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD00027140 | 2,2-dimethylhexane-3-one | NSC 5229 | DTXSID60277953 | 2,2-Dimethy-3-hexanone | SCHEMBL330284 | 3-Hexanone, 2,2-dimethyl- | tert-Butyl n-propyl ketone | 2,2-Dimethyl-3-hexanone | A829935 | AKOS009158969 | EN300-222176 | 2,2-dimethyl-hexan-3

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 488188681
• Kanonisches Lächeln: CCCC(=O)C(C)(C)C
• IUPAC Name: 2,2-dimethylhexan-3-one
• InChIKey: PYCHXHVFOZBVEY-UHFFFAOYSA-N
• INCHI: 1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3
• Isomere SMILES: CCCC(=O)C(C)(C)C
• Molekulargewicht: 128.2
• Reaxy-Rn: 1744175
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744175&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 128.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 128.12 Da
• Monoisotopic Mass: 128.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.600
• 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

Referenzen

1. Xiaomei Chen, Panpan Wu, Shuwei Wang, Jie Sun, Haitao Chen.  (2025)  Identification of Key Aroma-Active Compounds in Commercial Coffee Using GC-O/AEDA and OAV Analysis.  Foods,  14  (18): (3192).  [PMID:41008165] [10.3390/foods14183192]