Methyl isopropyl ketone - ≥99% , CAS No.563-80-4

CAS: 563-80-4 Cat. No.: M103678 Molecular Weight: 86.13 Beilstein Registry Number: 1071238 EC Number: 209-264-3

GRADE & PURITY ≥99%

Synonyms

EINECS 209-264-3 | FT-0659813 | Isobutyl-1-methyl ketone | 3-METHYL-2-BUTANONE | 3-Methyl-2-butanone, analytical standard | 3-methyl-butan-2-one | 3-Methylbutan-2-one | iso-C3H7COCH3 | METHYL-2-BUTANONE, 3- | CHEBI:179699 | NCGC00249104-01 | 2-Acetyl prop

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

3-Methyl-2-butanone (Methyl isopropyl ketone, MIPK, isopropyl methyl ketone), an aliphatic ketone, is a volatile organic compound. Photodegradation of MIPK in gas-phase has been reported. Asymmetric hydrogenation of MIPK with high enantioselectivity in the presence of Rh-PennPhos (rhodium-P,P′-1,2-phenylenebis(endo-2,5-dialkyl-7-phosphabicyclo[2.2.1]heptane) complex has been reported.
3-Methyl-2-butanone may be used to prepare (R)-3-methyl-2-butanol via asymmetric hydrogenation in the presence of a wool-Pd complex.

Specifications

Synonyms

EINECS 209-264-3 | FT-0659813 | Isobutyl-1-methyl ketone | 3-METHYL-2-BUTANONE | 3-Methyl-2-butanone, analytical standard | 3-methyl-butan-2-one | 3-Methylbutan-2-one | iso-C3H7COCH3 | METHYL-2-BUTANONE, 3- | CHEBI:179699 | NCGC00249104-01 | 2-Acetyl prop

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504752090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752090
• Canonical Smiles: CC(C)C(=O)C
• IUPAC Name: 3-methylbutan-2-one
• InChIKey: SYBYTAAJFKOIEJ-UHFFFAOYSA-N
• INCHI: 1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
• Isomeric SMILES: CC(C)C(=O)C
• WGK Germany: 1
• RTECS: EL9100000
• UN Number: 2397
• Packing Group: II
• Molecular Weight: 86.13
• Beilstein: 1071238
• Reaxy-Rn: 1071238
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071238&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 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

Chemical and Physical Properties

• Solubility: Soluble in water (8.21 mg/ml at 20°C), ether, alcohol, acetone, and ethanol.
• Sensitivity: air sensitive
• Refractive Index: 1.3887
• Flash Point(°F): -3 °C
• Flash Point(°C): -3°C
• Boil Point(°C): 94-95°C
• Melt Point(°C): -92°C
• Molecular Weight: 86.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• 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: 55.000
• 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

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