Pimelic acid - ≥99% , CAS No.111-16-0

CAS: 111-16-0 Cat. No.: P110547 Peso molecular: 160.17 Beilstein Registry Number: 1210024 Número EC: 203-840-8

GRADE & PURITY ≥99%

Synonyms

FT-0657305 | Heptane-1,7-dioate | InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11 | NCGC00258723-01 | Pentane-1,5-dicarboxylic acid | F0001-0234 | 1,7-Heptanedioate | 4-02-00-02003 (Beilstein Handbook Reference) | pimelic acid | WLN: QV5VQ

Storage

Desiccated,Room temperature

Shipped In

Normal

Descripción general

Pimelic acid, also known as heptanedioic acid, is a dicarboxylic acid commonly used as a precursor in the biosynthesis of biotin. It serves as a building block in the synthesis of various compounds , and it is used as a key precursor in the production of polyamides, polyesters, and other polymers.

Specifications

Sinónimos

FT-0657305 | Heptane-1, 7-dioate | InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2, (H, 8, 9)(H, 10, 11 | NCGC00258723-01 | Pentane-1, 5-dicarboxylic acid | F0001-0234 | 1, 7-Heptanedioate | 4-02-00-02003 (Beilstein Handbook Reference) | pimelic acid | WLN: QV5VQ

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Desiccated, Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488179519
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179519
• Sonrisas canónicas: C(CCC(=O)O)CCC(=O)O
• IUPAC Name: heptanedioic acid
• InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
• Isómeros SMILES: C(CCC(=O)O)CCC(=O)O
• WGK Alemania: 2
• RTECS: TK3677000
• Peso molecular: 160.17
• Beilstein: 1210024
• Reaxy-Rn: 1210024
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210024&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water. Solubility in methanol is almost transparent.Soluble in alcohol, ether
• Punto de ebullición (°C): 212°C
• Punto de fusión (°C): 103-106°C
• Peso molecular: 160.170 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• 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: 125.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

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