5-Methoxy-3-methyl-5-oxopentanoic acid - ≥95% , CAS No.27151-65-1

CAS: 27151-65-1 Cat. No.: M303296 Molecular Weight: 160.17 EC Number: 672-323-0

GRADE & PURITY ≥95%

Synonyms

J-522707 | AC-6489 | AMY3921 | SY106632 | 3-METHYLPENTANEDIOIC ACID, MONOMETHYL ESTER | monomethyl-beta-methylglutarate | 3-Methyl-pentanedioic acidmonomethyl ester | 5-Methoxy-3-methyl-5-oxopentanoicacid | DTXSID30312108 | MFCD01631203 | Monomethyl | 5-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

J-522707 | AC-6489 | AMY3921 | SY106632 | 3-METHYLPENTANEDIOIC ACID, MONOMETHYL ESTER | monomethyl-beta-methylglutarate | 3-Methyl-pentanedioic acidmonomethyl ester | 5-Methoxy-3-methyl-5-oxopentanoicacid | DTXSID30312108 | MFCD01631203 | Monomethyl | 5-

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CC(=O)O)CC(=O)OC
• IUPAC Name: 5-methoxy-3-methyl-5-oxopentanoic acid
• InChIKey: BYBMHSADRRMVHY-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)
• Isomeric SMILES: CC(CC(=O)O)CC(=O)OC
• Molecular Weight: 160.17
• Reaxy-Rn: 1723143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723143&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Fatty acid methyl ester - Fatty acid ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• 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

• Boil Point(°C): 291.6°C
• Molecular Weight: 160.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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