10,12-Pentacosadiynoic acid - ≥97% , CAS No.66990-32-7

CAS: 66990-32-7 Cat. No.: P111068 Molecular Weight: 374.6 Beilstein Registry Number: 4189973 EC Number: 614-006-1

GRADE & PURITY ≥97%

Synonyms

10,12-Pentacosadiynoic acid, >=97.0% (HPLC) | 10-12-Pentacosadiynoic acid | pentacosa-10,12-diynoic acid | 10,12-Pentacosadiynoic acid | AKOS001016092 | D92058 | FT-0607183 | AMY3274 | Z56760628 | -;10,12-Pentacosadiynoic acid | DTXSID20337082 | AS-59405

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

10, 12-Pentacosadiynoic acid, >=97.0% (HPLC) | 10-12-Pentacosadiynoic acid | pentacosa-10, 12-diynoic acid | 10, 12-Pentacosadiynoic acid | AKOS001016092 | D92058 | FT-0607183 | AMY3274 | Z56760628 | -;10, 12-Pentacosadiynoic acid | DTXSID20337082 | AS-59405

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
• IUPAC Name: pentacosa-10,12-diynoic acid
• InChIKey: ZPUDRBWHCWYMQS-UHFFFAOYSA-N
• INCHI: 1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27)
• Isomeric SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
• WGK Germany: 3
• Molecular Weight: 374.6
• Beilstein: 4189973
• Reaxy-Rn: 4189973
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4189973&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Very long-chain fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Very long-chain fatty acid - Unsaturated fatty acid - Straight chain 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
• Description: This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: Slightly soluble in water
• Sensitivity: light sensitive；Air sensitive
• Melt Point(°C): 62-65°C
• Molecular Weight: 374.600 g/mol
• XLogP3: 9.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 374.318 Da
• Monoisotopic Mass: 374.318 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 466.000
• 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

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