4-Heptanone - norme analytique , CAS No.123-19-3

CAS: 123-19-3 Cat. No.: H103841 Formule: C₇H₁₄O Poids moléculaire: 114.19 Beilstein Registry Number: 1699049 Numéro CE: 204-608-9

GRADE & PURITY Analytical standard

Synonyms

AI3-15181 | 4-Heptanone, 98% | Butyrone | Dipropylcétone | dipropylcéton | WLN : 3V3 | AKOS000118993 | MFCD00009403 | UN2710 | 4-01-00-03323 (Beilstein Handbook Reference) | BBL009715 | EINECS 204-608-9 | FT-0618576 | LMFA12000118 | AMY3807 | (n-C3H7)2CO

Storage

Température ambiante

Shipped In

FedEx DG Service

Specifications

Synonymes

AI3-15181 | 4-Heptanone, 98% | Butyrone | Dipropylcétone | dipropylcéton | WLN : 3V3 | AKOS000118993 | MFCD00009403 | UN2710 | 4-01-00-03323 (Beilstein Handbook Reference) | BBL009715 | EINECS 204-608-9 | FT-0618576 | LMFA12000118 | AMY3807 | (n-C3H7)2CO

Spécifications et pureté

norme analytique

Conditions de stockage de stockage

Température ambiante

Expédié en

FedEx DG Service

Grade

Étalon d'analyse

Noms et identifiants

Pubchem Sid

528760060

Sourires canoniques

CCCC(=O)CCC

IUPAC Name

heptan-4-one

InChIKey

HCFAJYNVAYBARA-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

CCCC(=O)CCC

WGK Allemagne

2

RTECS

MJ5600000

Numéro ONU

2710

Groupe d'emballage

III

Poids moléculaire

114.19

Beilstein

1699049

Reaxy-Rn

1699049

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699049&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: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.407
• Point d'éclair (°F): 120.2 °F
• Point d'éclair (°C): 48℃
• Point d'ébullition (°C): 145°C
• Point de fusion (°C): -33°C
• Poids moléculaire: 114.190 g/mol
• XLogP3: 1.600
• 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: 58.800
• 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