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

CAS: 4536-23-6 Cat. No.: M158388 분자식: C₇H₁₄O₂ 분자량: 130.19 Beilstein Registry Number: 1721230 EC 번호: 224-883-9

등급 & 순도 ≥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

개요

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

사양

동의어

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

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

Pubchem Sid

488182634

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

CCCCC(C)C(=O)O

WGK 독일

2

RTECS

MO8400600

분자량

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
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in water; Soluble in Ether,Alcohol
• 굴절률: 1.42
• 발화점(°C): 105 °C
• 끓는점(°C): 72 °C/5.3 mmHg
• 분자량: 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