9,12-Octadecadiynoic Acid - ≥98% , CAS No.2012-14-8

CAS: 2012-14-8 Cat. No.: O334438 Molecular Weight: 276.41

GRADE & PURITY ≥98%

Synonyms

octadeca-9,12-diynoic acid | DTXSID50173935 | SR-01000946677-1 | 9,12-octadecadiynoic acid | 9,12-Octadecadiynoic acid, >=98% | CHEBI:142250 | HY-N8276 | ODYA | KDYILQLPKVZDGB-UHFFFAOYSA-N | Ro 3-1314 | Ro-3-1314 | HMS3649L21 | PD020522 | 9a-12a-Octadecad

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

9,12-Octadecadiynoic Acid is an inhibitor of both Cox and LO (lipoxygenase). 9,12-Octadecadiynoic Acid inhibits ram seminal vesicle Cox with a K|i|of 0.6 μM. It is a more effective inhibitor of Cox-1 than of 15-LO, inhibiting 95% and 68%, respectively, of these enzymatic activities when used at a concentration of 48 μM.

Specifications

Synonyms

octadeca-9, 12-diynoic acid | DTXSID50173935 | SR-01000946677-1 | 9, 12-octadecadiynoic acid | 9, 12-Octadecadiynoic acid, >=98% | CHEBI:142250 | HY-N8276 | ODYA | KDYILQLPKVZDGB-UHFFFAOYSA-N | Ro 3-1314 | Ro-3-1314 | HMS3649L21 | PD020522 | 9a-12a-Octadecad

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCC#CCC#CCCCCCCCC(=O)O
• IUPAC Name: octadeca-9,12-diynoic acid
• InChIKey: KDYILQLPKVZDGB-UHFFFAOYSA-N
• INCHI: 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)
• Isomeric SMILES: CCCCCC#CCC#CCCCCCCCC(=O)O
• WGK Germany: 3
• Molecular Weight: 276.41
• Reaxy-Rn: 1789578
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1789578&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: 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: 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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Unsaturated fatty 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

Chemical and Physical Properties

• Sensitivity: light & air sensitive
• Melt Point(°C): 45.00-46.00° C
• Molecular Weight: 276.400 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 276.209 Da
• Monoisotopic Mass: 276.209 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 369.000
• 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