3-Methylvaleric acid - 10mM in DMSO , CAS No.105-43-1

CAS: 105-43-1 Cat. No.: M420472 Molecular Weight: 116.16 Beilstein Registry Number: 2331 EC Number: 203-297-7

GRADE & PURITY 10mM in DMSO

Synonyms

HY-W010513 | MFCD00002729 | CHEBI:166883 | VALERIC ACID, .BETA.-METHYL- | 3-Methyl-n-valeric acid | beta-Methylvaleric acid | FT-0616169 | Z352782882 | 3-methyl valeric acid | Pentanoic acid, 3-methyl- | LMFA01020075 | AS-38068 | 3-MethylvalericAcid | 3-e

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

3-Methylvaleric acid (3-Methylpentanoic acid) was used in the synthesis of 3-methyl-1-pentanol.

Specifications

Synonyms

HY-W010513 | MFCD00002729 | CHEBI:166883 | VALERIC ACID, .BETA.-METHYL- | 3-Methyl-n-valeric acid | beta-Methylvaleric acid | FT-0616169 | Z352782882 | 3-methyl valeric acid | Pentanoic acid, 3-methyl- | LMFA01020075 | AS-38068 | 3-MethylvalericAcid | 3-e

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

• Pubchem Sid: 528759049
• Canonical Smiles: CCC(C)CC(=O)O
• IUPAC Name: 3-methylpentanoic acid
• InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• Isomeric SMILES: CCC(C)CC(=O)O
• WGK Germany: 3
• Alternate CAS: 16958-25-1
• UN Number: 3265
• Molecular Weight: 116.16
• Beilstein: 2331
• Reaxy-Rn: 1720696
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720696&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• 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: 1.416
• Flash Point(°F): 185 °F
• Flash Point(°C): 85 °C
• Boil Point(°C): 196-198°C
• Melt Point(°C): -42°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 78.600
• 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. Menghan Li, Rongrong Zhu, Xiaoxia Song, Zhijun Wang, Hongbo Weng, Jianying Liang.  (2020)  A sensitive method for the quantification of short-chain fatty acids by benzyl chloroformate derivatization combined with GC-MS.  ANALYST,  145  (7): (2692-2700).  [PMID:32073098] [10.1039/D0AN00005A]