4-Methyl-2-pentanone Oxime - ≥98%(GC) , CAS No.105-44-2

CAS: 105-44-2 Cat. No.: M302141 Molecular Weight: 115.18 Beilstein Registry Number: 1(4)3307 EC Number: 203-298-2

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID6044771 | D91365 | M0642 | NCGC00248332-01 | AKOS017263161 | 4-Methyl-2-pentanone oxime | (2E)-4-Methyl-2-pentanone oxime # | FT-0619017 | (E)-4-methylpentan-2-one oxime | 2-Methyl-4-pentanone oxime | Isobutyl Methyl Ketoxime | Isopropylacetone Oxim

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

DTXSID6044771 | D91365 | M0642 | NCGC00248332-01 | AKOS017263161 | 4-Methyl-2-pentanone oxime | (2E)-4-Methyl-2-pentanone oxime # | FT-0619017 | (E)-4-methylpentan-2-one oxime | 2-Methyl-4-pentanone oxime | Isobutyl Methyl Ketoxime | Isopropylacetone Oxim

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180555
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180555
• Canonical Smiles: CC(C)CC(=NO)C
• IUPAC Name: N-(4-methylpentan-2-ylidene)hydroxylamine
• InChIKey: ZKALVNREMFLWAN-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO/c1-5(2)4-6(3)7-8/h5,8H,4H2,1-3H3
• Isomeric SMILES: CC(C)CC(=NO)C
• RTECS: SA9450000
• Molecular Weight: 115.18
• Beilstein: 1(4)3307
• Reaxy-Rn: 1741644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741644&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Oximes

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Oximes
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketoximes
• Alternative Parents: Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketoxime - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
• External Descriptors: Not available

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

• Refractive Index: 1.45
• Flash Point(°C): 78°C(lit.)
• Boil Point(°C): 70 °C/8 mmHg
• Molecular Weight: 115.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 115.1 Da
• Monoisotopic Mass: 115.1 Da
• Topological Polar Surface Area: 32.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1