3-Methylvaleric acid - ≥99% , CAS No.105-43-1

CAS: 105-43-1 Cat. No.: M109883 분자식: C₆H₁₂O₂ 분자량: 116.16 Beilstein Registry Number: 2331 EC 번호: 203-297-7

GRADE & PURITY ≥99%

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

Room temperature

Shipped In

Normal

개요

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

Specifications

동의어

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

사양 및 순도

≥99%

보관 조건

Room temperature

배송

Normal

순수함

≥99%

이름과 식별자

• Pubchem Sid: 488180554
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180554
• 정식 스마일: 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)
• 이성체 SMILES: CCC(C)CC(=O)O
• WGK 독일: 3
• 대체 CAS: 16958-25-1
• UN 번호: 3265
• 분자량: 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
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.416
• 발화점(°F): 185 °F
• 발화점(°C): 85 °C
• 끓는점(°C): 196-198°C
• 녹는점(°C): -42°C
• 분자량: 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

참고 문헌

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]

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105-43-1, the molecular formula is C6H12O2, and the molecular weight is 116.16 g/mol. InChIKey IGIDLTISMCAULB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.