2-Heptanone - PrimorTrace™,electronic grade,UPS grade , CAS No.110-43-0

CAS: 110-43-0 Cat. No.: H1520803 Formula: C₇H₁₄O Molecular Weight: 114.19 Beilstein Registry Number: 1699063 EC Number: 203-767-1

GRADE & PURITY PrimorTrace™, Electronic grade, UPS grade

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

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

Specifications & Purity

PrimorTrace™,electronic grade,UPS grade

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Electronic grade, PrimorTrace™, UPS grade

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCC(=O)C
• WGK Germany: 1
• RTECS: MJ5075000
• UN Number: 1110
• Packing Group: III
• Molecular Weight: 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
    • 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

Chemical and Physical Properties

• Solubility: Slightly miscible with water.
• Sensitivity: heat sensitive
• Refractive Index: 1.408
• Flash Point(°C): 39℃
• Boil Point(°C): 151.5°C
• Melt Point(°C): -35.5°C
• Molecular Weight: 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