2-Heptanone - ≥98% , CAS No.110-43-0

CAS: 110-43-0 Cat. No.: H103803 Fórmula: C₇H₁₄O Peso molecular: 114.19 Beilstein Registry Number: 1699063 Número EC: 203-767-1

GRADE & PURITY ≥98%

Synonyms

Heptan-2-one | NCGC00249180-01 | SCHEMBL1122991 | Amyl-methyl-cetone [French] | FEMA No. 2544 | MFCD00009513 | NCGC00259713-01 | STL146482 | AI3-01230 | CAS-110-43-0 | CHEBI:5672 | J-509557 | UN 1110 | 2-HEPTANONE [HSDB] | 2-Oxoheptane | Butylacetone | Mn

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

2-Heptanone, a volatile organic compound, belongs to a class of odorous ketones. The impact of 2-heptanone on the behavioral responses of worker honeybees has been reported. The kinetic of reduction of 2-heptanone by samarium iodide in the presence of hexamethylphosphoramide has been analyzed by gas chromatography (GC).

Specifications

Sinónimos

Heptan-2-one | NCGC00249180-01 | SCHEMBL1122991 | Amyl-methyl-cetone [French] | FEMA No. 2544 | MFCD00009513 | NCGC00259713-01 | STL146482 | AI3-01230 | CAS-110-43-0 | CHEBI:5672 | J-509557 | UN 1110 | 2-HEPTANONE [HSDB] | 2-Oxoheptane | Butylacetone | Mn

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488180668

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180668

Sonrisas canónicas

CCCCCC(=O)C

IUPAC Name

heptan-2-one

InChIKey

CATSNJVOTSVZJV-UHFFFAOYSA-N

INCHI

1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

Isómeros SMILES

CCCCCC(=O)C

WGK Alemania

1

RTECS

MJ5075000

Número ONU

1110

Grupo de embalaje

III

Peso molecular

114.19

Beilstein

1699063

Reaxy-Rn

1699063

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699063&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly miscible with water.
• Sensibilidad: heat sensitive
• Índice de refracción: 1.408
• Punto de inflamación (°C): 39℃
• Punto de ebullición (°C): 151.5°C
• Punto de fusión (°C): -35.5°C
• Peso molecular: 114.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 114.104 Da
• Monoisotopic Mass: 114.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.800
• 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