Methyl 3-Oxohexanoate - ≥96%(GC) , CAS No.30414-54-1

CAS: 30414-54-1 Cat. No.: M158148 Molecular Weight: 144.17 EC Number: 250-185-9

GRADE & PURITY ≥96%(GC)

Synonyms

SY017840 | Ethyl2-Amylacetoacetate | T2JEP7CFU9 | EN300-20856 | Caproic acid, beta-oxo-, methyl ester | HY-W005176 | N1062 | F0001-0935 | AC-7757 | F16755 | K0037 | Butyrylacetic Acid Methyl Ester | FT-0628709 | Methyl butyrylacetate | 3-Ketohexanoic Acid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SY017840 | Ethyl2-Amylacetoacetate | T2JEP7CFU9 | EN300-20856 | Caproic acid, beta-oxo-, methyl ester | HY-W005176 | N1062 | F0001-0935 | AC-7757 | F16755 | K0037 | Butyrylacetic Acid Methyl Ester | FT-0628709 | Methyl butyrylacetate | 3-Ketohexanoic Acid

Specifications & Purity

≥96%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504756849
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756849
• Canonical Smiles: CCCC(=O)CC(=O)OC
• IUPAC Name: methyl 3-oxohexanoate
• InChIKey: SJPCQNABHNCLPB-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3
• Isomeric SMILES: CCCC(=O)CC(=O)OC
• Molecular Weight: 144.17
• Reaxy-Rn: 636165
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636165&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid methyl esters 1,3-dicarbonyl compounds Methyl esters Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - Fatty acid methyl ester - 1,3-dicarbonyl compound - Fatty acyl - Methyl ester - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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: 1.4250 to 1.4280
• Flash Point(°F): 194°F
• Flash Point(°C): 90°C
• Boil Point(°C): 85°C/14mmHg
• Melt Point(°C): -43°C
• Molecular Weight: 144.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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