2-Hexanone - analytical standard, for environmental analysis, ≥99.5%(GC) , CAS No.591-78-6

CAS: 591-78-6 Cat. No.: H111491 Formula: C₆H₁₂O Molecular Weight: 100.16 EC Number: 209-731-1

GRADE & PURITY Analytical standard, for Environmental analysis, ≥99.5%(GC)

Synonyms

4-01-00-03298 (Beilstein Handbook Reference) | Methyl butyl ketone | methylbutyl ketone | SCHEMBL43282 | STR04219 | FT-0612492 | METHYL BUTYL KETONE [MI] | n-Butyl methyl ketone | AKOS000118992 | BBL011434 | PD124154 | ?2-Hexanone | MFCD00009482 | LMFA120

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

4-01-00-03298 (Beilstein Handbook Reference) | Methyl butyl ketone | methylbutyl ketone | SCHEMBL43282 | STR04219 | FT-0612492 | METHYL BUTYL KETONE [MI] | n-Butyl methyl ketone | AKOS000118992 | BBL011434 | PD124154 | ?2-Hexanone | MFCD00009482 | LMFA120

Specifications & Purity

analytical standard, for environmental analysis, ≥99.5%(GC)

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard, for Environmental analysis

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

508808066

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808066

Canonical Smiles

CCCCC(=O)C

IUPAC Name

hexan-2-one

InChIKey

QQZOPKMRPOGIEB-UHFFFAOYSA-N

INCHI

1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

Isomeric SMILES

CCCCC(=O)C

UN Number

1224

Packing Group

I

Molecular Weight

100.16

Reaxy-Rn

1737676

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737676&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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: Oxygenated hydrocarbons

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with ethanol, methanol, and benzene.
• Sensitivity: Light sensitive.
• Refractive Index: 1.4
• Flash Point(°F): 73°F
• Flash Point(°C): 23°C
• Boil Point(°C): 127°C
• Melt Point(°C): -56.9°C
• Molecular Weight: 100.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 100.089 Da
• Monoisotopic Mass: 100.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 57.200
• 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