3-Pentanone - analytical standard, for environmental analysis, ≥99.5%(GC) , CAS No.96-22-0

CAS: 96-22-0 Cat. No.: P103794 Formule: C₅H₁₀O Poids moléculaire: 86.13 Beilstein Registry Number: 635749 Numéro CE: 202-490-3

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

Synonyms

3-PENTANONE|Pentan-3-one|Diethyl ketone|96-22-0|Dimethylacetone|Methacetone|Propione|Ethyl ketone|Metacetone|Diethylcetone|DIETHYLKETONE|Pentanone-3|Ethyl propionyl|NSC 8653|9SLZ98M9NK|DEK|DTXSID6021820|CHEBI:87755|NSC-8653|3-PENTANONE-1,1,1,5,5,5-D6|Diet

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonymes

3-PENTANONE | Pentan-3-one | Diethyl ketone | 96-22-0 | Dimethylacetone | Methacetone | Propione | Ethyl ketone | Metacetone | Diethylcetone | DIETHYLKETONE | Pentanone-3 | Ethyl propionyl | NSC 8653 | 9SLZ98M9NK | DEK | DTXSID6021820 | CHEBI:87755 | NSC-8653 | 3-PENTANONE-1,1,1,5,5,5-D6 | Diet

Spécifications et pureté

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

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

FedEx DG Service

Grade

Analytical standard, for Environmental analysis

Pureté

≥99.5%(GC)

Noms et identifiants

Pubchem Sid

528758430

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528758430

Sourires canoniques

CCC(=O)CC

IUPAC Name

pentan-3-one

InChIKey

FDPIMTJIUBPUKL-UHFFFAOYSA-N

INCHI

1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

Isomères SMILES

CCC(=O)CC

WGK Allemagne

1

RTECS

SA8050000

Numéro ONU

1156

Groupe d'emballage

II

Poids moléculaire

86.13

Beilstein

635749

Reaxy-Rn

635749

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635749&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: a ketone

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

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Cibles associées (non humaines)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.392
• Point d'éclair (°F): 44.6℉
• Point d'éclair (°C): 7℃
• Point d'ébullition (°C): 101.5°C
• Point de fusion (°C): -42°C
• Poids moléculaire: 86.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 86.0732 Da
• Monoisotopic Mass: 86.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 41.900
• 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