2-Methylhexanoic Acid - 10mM in DMSO , CAS No.4536-23-6

CAS: 4536-23-6 Cat. No.: M424064 Molecular Weight: 130.19 Beilstein Registry Number: 1721230 EC Number: 224-883-9

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

Specifications

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CCCCC(C)C(=O)O
• WGK Germany: 2
• RTECS: MO8400600
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.42
• Flash Point(°C): 105 °C
• Boil Point(°C): 72 °C/5.3 mmHg
• Molecular Weight: 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

References

1. Yuqi Yang, Weibin Ma, Eric T. Johnson, Yanli Xie, Renyong Zhao.  (2024)  Antifungal effects of three natural branched medium-chain fatty acids and their potential as fumigants against Aspergillus flavus in stored peanut seeds.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2024.110950]

2. Shi-Yi Wang, Chen Li, Yu-Jie Li, Guang-Qian Liu, Zhen-Ming Lu, Li-Juan Chai, Hong-Yu Xu, Jin-Song Shi, Song-Tao Wang, Cai-Hong Shen, Xiao-Juan Zhang, Zheng-Hong Xu.  (2025)  Evolution of aroma compounds in round soy sauce aroma type baijiu during aging and the effect of aging markers on the lasting aroma in finished glass.  Food Chemistry-X,      [PMID:39906068] [10.1016/j.fochx.2025.102193]

3. Yang Li, Ying Wang, Longbo Zhang, Yanru Zhang, Jia Guo, Yanyan Wang, Chenglong Yu, Jun He, Zhenpeng Wang, Juanjuan Han, Qian Li, Tianbin Wu, Qingli Qian, Buxing Han.  (2025)  Iridium-Catalyzed Hydrocarboxylation of Olefins with CO2 and H2.  MOLECULES,  30  (7): (1599).  [PMID:40286201] [10.3390/molecules30071599]

4. Qing-Ru Liu, Shun-Hua Zhang, Xiao-Juan Zhang, Zheng-Juan Zhu, Ru-Yi Li, Song-Tao Wang, Jin-Song Shi, Su-Yi Zhang, Cai-Hong Shen, Guan-Yu Fang, Qing-Qing Liu, Yong-Jun Yuan, Zheng-Hong Xu.  (2025)  Lactic acid modulates empty-cup aroma persistence in Baijiu via molecular interaction mechanisms: a case study of strong-aroma and soy-sauce-aroma Baijiu.  FOOD CHEMISTRY,      [PMID:41478090] [10.1016/j.foodchem.2025.147787]