3-Methyl-2-pentanone - ≥98%(GC) , CAS No.565-61-7

CAS: 565-61-7 Cat. No.: M158800 Molecular Weight: 100.16 Beilstein Registry Number: 1693 EC Number: 209-282-1

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-19776 | Methyl 1-methylpropyl ketone | NCGC00248679-01 | LMFA12000027 | sec-Butyl methyl ketone | 3-Methyl-2-pentanone, 99% | 3-METHYLPENTAN-2-ONE | EC 209-282-1 | NSC66492 | NSC-66492 | DTXCID801634 | NCGC00258084-01 | methylethylacetone | MFCD0000

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

EN300-19776 | Methyl 1-methylpropyl ketone | NCGC00248679-01 | LMFA12000027 | sec-Butyl methyl ketone | 3-Methyl-2-pentanone, 99% | 3-METHYLPENTAN-2-ONE | EC 209-282-1 | NSC66492 | NSC-66492 | DTXCID801634 | NCGC00258084-01 | methylethylacetone | MFCD0000

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181292
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181292
• Canonical Smiles: CCC(C)C(=O)C
• IUPAC Name: 3-methylpentan-2-one
• InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N
• INCHI: 1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3
• Isomeric SMILES: CCC(C)C(=O)C
• WGK Germany: 3
• UN Number: 1224
• Packing Group: II
• Molecular Weight: 100.16
• Beilstein: 1693
• Reaxy-Rn: 635791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635791&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: Soluble in alcohol.
• Refractive Index: 1.4
• Flash Point(°F): 53.6 °F
• Flash Point(°C): 12 °C
• Boil Point(°C): 118-119℃
• Molecular Weight: 100.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 100.089 Da
• Monoisotopic Mass: 100.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 66.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiao-Guang Yang, Yan-Hua Mou, Yong-Jun Wang, Jian Wang, Yan-Yu Li, Rui-Heng Kong, Meng Ding, Dun Wang, Chun Guo.  (2019)  Design, Synthesis, and Evaluation of Monoamine Oxidase A Inhibitors–Indocyanine Dyes Conjugates as Targeted Antitumor Agents.  MOLECULES,  24  (7): (1400).  [PMID:30974737] [10.3390/molecules24071400]