3-Methyladipic Acid - ≥99%(T) , CAS No.3058-01-3

CAS: 3058-01-3 Cat. No.: M158387 Formule: C₇H₁₂O₄ Poids moléculaire: 160.17 Beilstein Registry Number: 2675 Numéro CE: 221-293-3

GRADE & PURITY ≥99%(T)

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

Room temperature

Shipped In

Normal

Specifications

Synonymes

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 |

Spécifications et pureté

≥99%(T)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%(T)

Noms et identifiants

Pubchem Sid

488181611

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181611

Sourires canoniques

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)

Isomères SMILES

CC(CCC(=O)O)CC(=O)O

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 205°C/8mmHg(lit.)
• Point de fusion (°C): 100 °C
• Poids moléculaire: 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