2-Pentanone - analytical standard, for environmental analysis, ≥99.8%(GC) , CAS No.107-87-9

CAS: 107-87-9 Cat. No.: P103782 Formula: C₅H₁₀O Molecular Weight: 86.13 EC Number: 203-528-1

GRADE & PURITY Analytical standard, for Environmental analysis, ≥99.8%(GC)

Synonyms

AMY25524 | Metylopropyloketon | DTXSID0021888 | PENTAN-2-ONE | 2-pentanal | 2-Pentanone, ultrapure grade, >=99.5% | FEMA Number 2842 | UN 1249 | Methyl propyl ketone [UN1249] [Flammable liquid] | 2-Pentanone, 90% | 2-Pentanone | BRN 0506058 | Q209460 | A

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

AMY25524 | Metylopropyloketon | DTXSID0021888 | PENTAN-2-ONE | 2-pentanal | 2-Pentanone, ultrapure grade, >=99.5% | FEMA Number 2842 | UN 1249 | Methyl propyl ketone [UN1249] [Flammable liquid] | 2-Pentanone, 90% | 2-Pentanone | BRN 0506058 | Q209460 | A

Specifications & Purity

analytical standard, for environmental analysis, ≥99.8%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

Analytical standard, for Environmental analysis

Purity

≥99.8%(GC)

Names and Identifiers

• Canonical Smiles: CCCC(=O)C
• IUPAC Name: pentan-2-one
• InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N
• INCHI: 1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
• Isomeric SMILES: CCCC(=O)C
• UN Number: 1249
• Packing Group: II
• Molecular Weight: 86.13
• Reaxy-Rn: 506058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506058&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: a small molecule

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, soluble in alcohol and ether.
• Sensitivity: Air sensitive
• Refractive Index: 1.39
• Flash Point(°F): 46.4 °F
• Flash Point(°C): 8°C
• Boil Point(°C): 102°C
• Melt Point(°C): -78°C
• Molecular Weight: 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: 47.900
• 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