2-Methylvaleric Acid - 10mM in DMSO , CAS No.97-61-0

CAS: 97-61-0 Cat. No.: M427193 分子式: C₆H₁₂O₂ 分子量: 116.16 Beilstein Registry Number: 1720658 EC番号: 202-594-9

GRADE & PURITY 10mM in DMSO

Synonyms

2-Methylpentanoic acid|2-METHYLVALERIC ACID|97-61-0|Pentanoic acid, 2-methyl-|2-Pentanecarboxylic acid|Valeric acid, 2-methyl-|Methylpropylacetic acid|2-methyl valeric acid|alpha-Methylvaleric acid|FEMA No. 2754|Kyselina 2-methylvalerova|2-methyl-pentanoi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

2-Methylpentanoic acid is a volatile fatty acid found in tobacco[1] and milk.

Specifications

同義語

2-Methylpentanoic acid | 2-METHYLVALERIC ACID | 97-61-0 | Pentanoic acid, 2-methyl- | 2-Pentanecarboxylic acid | Valeric acid, 2-methyl- | Methylpropylacetic acid | 2-methyl valeric acid | alpha-Methylvaleric acid | FEMA No. 2754 | Kyselina 2-methylvalerova | 2-methyl-pentanoi

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

• パブケム・シド: 528757379
• カノニカル・スマイル: CCCC(C)C(=O)O
• IUPAC Name: 2-methylpentanoic acid
• InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• 異性体SMILES: CCCC(C)C(=O)O
• WGKドイツ: 2
• RTECS: YV7700000
• UN番号: 3265
• 分子量: 116.16
• Beilstein: 1720658
• Reaxy-Rn: 1720655
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720655&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 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
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.414
• 引火点（°F）: 195.8 °F
• 引火点（°C）: 91 °C
• 沸点（°C）: 196-197°C
• 分子量: 116.160 g/mol
• XLogP3: 1.800
• 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

参考文献

1. Hong Song, Rui Guo, Xianbao Sun, Yuxing Kou, Xuan Ma, Yinan Chen, Lihua Song, Chunmei Yuan, Yan Wu.  (2023)  Xylooligosaccharides from corn cobs alleviate loperamide-induced constipation in mice via modulation of gut microbiota and SCFA metabolism.  Food & Function,      [PMID:37694718] [10.1039/D3FO02688D]

2. Chunlian Liu, Chengcheng Song, Yan Wang, Yangxin Xiao, Zhongshi Zhou, Guosheng Cao, Xiongjie Sun, Yanju Liu.  (2022)  Deep-fried Atractylodes lancea rhizome alleviates spleen deficiency diarrhea–induced short-chain fatty acid metabolic disorder in mice by remodeling the intestinal flora.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:36442762] [10.1016/j.jep.2022.115967]

3. Ye-Ting Zou, Jing Zhou, Jin-Hao Zhu, Cheng-Ying Wu, Hong Shen, Wei Zhang, Shan-Shan Zhou, Jin-Di Xu, Qian Mao, Ye-Qing Zhang, Fang Long, Song-Lin Li.  (2022)  Gut Microbiota Mediates the Protective Effects of Traditional Chinese Medicine Formula Qiong-Yu-Gao against Cisplatin-Induced Acute Kidney Injury.  Microbiology Spectrum,  10  (3):   [PMID:35481834] [10.1128/spectrum.00759-22]

4. Yadong Wang, Ying Wang, Sizhe Qiu, Bei Wang, Hong Zeng.  (2024)  Metagenomic and flavoromic profiling reveals the correlation between the microorganisms and volatile flavor compounds in Monascus-fermented cheese.  FOOD RESEARCH INTERNATIONAL,      [PMID:38823869] [10.1016/j.foodres.2024.114483]