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

CAS: 3058-01-3 Cat. No.: M423167 Fórmula: C₇H₁₂O₄ Peso molecular: 160.17 Beilstein Registry Number: 2675 Número CE: 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

Sinónimos

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 |

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Pubchem Sid: 528759044
• Sorrisos canónicos: 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)
• SMILES isoméricas: CC(CCC(=O)O)CC(=O)O
• Peso molecular: 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
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 205°C/8mmHg(lit.)
• Ponto de fusão (°C): 100 °C
• Peso molecular: 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