2-Octanone - analytical standard, ≥99.5%(GC) , CAS No.111-13-7

CAS: 111-13-7 Cat. No.: O111187 Formula: C₈H₁₆O Molecular Weight: 128.21 Beilstein Registry Number: 635843 EC Number: 203-837-1

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

Synonyms

SCHEMBL43776 | CHEBI:87434 | MFCD00009540 | InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H | 4-01-00-03339 (Beilstein Handbook Reference) | EN300-20060 | J2G84H29AF | 2-OCTANONE [FHFI] | LMFA12000054 | NSC5936 | NSC-5936 | octanone-2 | 2-Octanone, natural,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL43776 | CHEBI:87434 | MFCD00009540 | InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H | 4-01-00-03339 (Beilstein Handbook Reference) | EN300-20060 | J2G84H29AF | 2-OCTANONE [FHFI] | LMFA12000054 | NSC5936 | NSC-5936 | octanone-2 | 2-Octanone, natural,

Specifications & Purity

analytical standard, ≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%(GC)

Names and Identifiers

• Pubchem Sid: 508808559
• Canonical Smiles: CCCCCCC(=O)C
• IUPAC Name: octan-2-one
• InChIKey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
• INCHI: 1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
• Isomeric SMILES: CCCCCCC(=O)C
• WGK Germany: 1
• RTECS: RH1484000
• UN Number: 1224
• Molecular Weight: 128.21
• Beilstein: 635843
• Reaxy-Rn: 635843
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635843&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

Associated Targets(Human)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, easily soluble in most organic solvents.
• Freezing Point(°C): -16 °C
• Refractive Index: 1.416
• Flash Point(°F): 132.8 °F
• Flash Point(°C): 55℃
• Boil Point(°C): 173°C
• Melt Point(°C): -16°C
• Molecular Weight: 128.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• 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: 76.600
• 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