3-Methyladipic Acid - 10mM in DMSO , CAS No.3058-01-3

CAS: 3058-01-3 Cat. No.: M423167 分子式: C₇H₁₂O₄ 分子量: 160.17 Beilstein Registry Number: 2675 EC番号: 221-293-3

GRADE & PURITY 10mM in DMSO

Synonyms

W-200050 | Hexanedioic acid, 3-methyl- | LMFA01170095 | Q27136984 | Hexanedioic acid,3-methyl- | 3-METHYLHEXANEDIOIC ACID | 3-methyl-hexanedioic acid | DTXSID40863090 | FT-0616118 | InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

W-200050 | Hexanedioic acid, 3-methyl- | LMFA01170095 | Q27136984 | Hexanedioic acid,3-methyl- | 3-METHYLHEXANEDIOIC ACID | 3-methyl-hexanedioic acid | DTXSID40863090 | FT-0616118 | InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11 |

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: 528759044
• カノニカル・スマイル: CC(CCC(=O)O)CC(=O)O
• IUPAC Name: 3-methylhexanedioic acid
• InChIKey: SYEOWUNSTUDKGM-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
• 異性体SMILES: CC(CCC(=O)O)CC(=O)O
• 分子量: 160.17
• Beilstein: 2675
• Reaxy-Rn: 1723870
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723870&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Methyl-branched fatty acids Dicarboxylic 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 - Dicarboxylic 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Dicarboxylic 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

化学的性質と物理的性質

• 沸点（°C）: 205°C/8mmHg(lit.)
• 融点（°C）: 100 °C
• 分子量: 160.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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