2-Methylhexanoic Acid - ≥98%(GC) , CAS No.4536-23-6

CAS: 4536-23-6 Cat. No.: M158388 Fórmula: C₇H₁₄O₂ Peso molecular: 130.19 Beilstein Registry Number: 1721230 Número CE: 224-883-9

GRAU & PUREZA ≥98%(GC)

Synonyms

2-Methylhexanoic acid, >=99%, FG | BRN 1721227 | Hexanoic acid, 2-methyl- | alpha-methylhexanoic acid | FEMA No. 3191 | alpha -Methylcaproic acid | DTXCID7024241 | FEMA 3191 | M0947 | FT-0613050 | hexane-2-carboxylic acid | CVKMFSAVYPAZTQ-UHFFFAOYSA- | LU

Storage

Room temperature

Shipped In

Normal

Visão geral

2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.

Especificações

Sinónimos

2-Methylhexanoic acid, >=99%, FG | BRN 1721227 | Hexanoic acid, 2-methyl- | alpha-methylhexanoic acid | FEMA No. 3191 | alpha -Methylcaproic acid | DTXCID7024241 | FEMA 3191 | M0947 | FT-0613050 | hexane-2-carboxylic acid | CVKMFSAVYPAZTQ-UHFFFAOYSA- | LU

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488182634

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182634

Sorrisos canónicos

CCCCC(C)C(=O)O

IUPAC Name

2-methylhexanoic acid

InChIKey

CVKMFSAVYPAZTQ-UHFFFAOYSA-N

INCHI

1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

SMILES isoméricas

CCCCC(C)C(=O)O

WGK Alemanha

2

RTECS

MO8400600

Peso molecular

130.19

Beilstein

1721230

Reaxy-Rn

1721227

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721227&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Methyl-branched fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Methyl-branched fatty acid - Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Branched fatty acids

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

Propriedades químicas e físicas

• Solubilidade: Soluble in water; Soluble in Ether,Alcohol
• Índice de refração: 1.42
• Ponto de inflamação (°C): 105 °C
• Ponto de ebulição (°C): 72 °C/5.3 mmHg
• Peso molecular: 130.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 88.900
• 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