acido β-metillevulinico - ≥98% , CAS No.6628-79-1

CAS: 6628-79-1 Cat. No.: B152315 Formula: C₆H₁₀O₃ Peso molecolare: 130.14 Numero EC: 672-634-1

GRADE & PURITY ≥98%

Synonyms

Beta-methyl levulinic acid | M1057 | T72797 | DTXSID90289185 | beta-Methyllevulinic Acid | NSC59715 | NSC-59715 | ?-Methyllevulinic acid | 3-Methyllevulinic acid | Levulinic acid, 3-methyl | Pentanoic acid, 3-methyl-4-oxo- | 3-Acetyl-n-butyric acid | 3-Me

Storage

Conservare a 2-8°C, con carica di argon

Shipped In

Ghiaccio umido

Specifications

Sinonimi

Beta-methyl levulinic acid | M1057 | T72797 | DTXSID90289185 | beta-Methyllevulinic Acid | NSC59715 | NSC-59715 | ?-Methyllevulinic acid | 3-Methyllevulinic acid | Levulinic acid, 3-methyl | Pentanoic acid, 3-methyl-4-oxo- | 3-Acetyl-n-butyric acid | 3-Me

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C, con carica di argon

Spedito in

Ghiaccio umido

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504758082
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758082
• Sorrisi canonici: CC(CC(=O)O)C(=O)C
• IUPAC Name: 3-methyl-4-oxopentanoic acid
• InChIKey: NFIWUVRBASXMGK-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)
• Isomeri SMILES: CC(CC(=O)O)C(=O)C
• Peso molecolare: 130.14
• Reaxy-Rn: 1722443
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722443&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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Hygroscopic
• Punto di ebollizione (°C): 242°C(lit.)
• Punto di fusione (°C): 32 °C
• Peso molecolare: 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