α-Methyllevulinic Acid - ≥98% , CAS No.6641-83-4

CAS: 6641-83-4 Cat. No.: A151464 Formule: C₆H₁₀O₃ Poids moléculaire: 130.14 Numéro CE: 672-635-7

GRADE & PURITY ≥98%

Synonyms

P10084 | Pentanoic acid, 2-methyl-4-oxo- | AKOS009158438 | AS-50396 | FT-0691781 | EC-000.1624 | PB27433 | M1058 | SCHEMBL599696 | a-Methyllevulinic acid | UZTJTTKEYGHTNM-UHFFFAOYSA-N | 2-Methyl-4-oxopentanoic acid # | alpha-Methyllevulinic acid | MFCD001

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

P10084 | Pentanoic acid, 2-methyl-4-oxo- | AKOS009158438 | AS-50396 | FT-0691781 | EC-000.1624 | PB27433 | M1058 | SCHEMBL599696 | a-Methyllevulinic acid | UZTJTTKEYGHTNM-UHFFFAOYSA-N | 2-Methyl-4-oxopentanoic acid # | alpha-Methyllevulinic acid | MFCD001

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488188763
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188763
• Sourires canoniques: CC(CC(=O)C)C(=O)O
• IUPAC Name: 2-methyl-4-oxopentanoic acid
• InChIKey: UZTJTTKEYGHTNM-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3/c1-4(6(8)9)3-5(2)7/h4H,3H2,1-2H3,(H,8,9)
• Isomères SMILES: CC(CC(=O)C)C(=O)O
• Poids moléculaire: 130.14
• Reaxy-Rn: 1722441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722441&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Short-chain keto acids and derivatives Methyl-branched fatty acids Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Methyl-branched fatty acid - Short-chain keto acid - Branched fatty acid - Fatty acyl - Ketone - Monocarboxylic acid or derivatives - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 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

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Indice de réfraction: 1.44
• Point d'ébullition (°C): 165°C/40mmHg(lit.)
• Poids moléculaire: 130.139 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 128.000
• 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