Oleic Acid-d17 - ≥99% deuterated forms(d1-d17), 5mg/mL in methyl acetate , CAS No.223487-44-3

CAS: 223487-44-3 Cat. No.: O356666 Molecular Weight: 299.57

GRADE & PURITY ≥99% deuterated forms(d1-d17), 5mg/mL in methyl acetate

Synonyms

(9Z)-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-~2~H_17_)Octadec-9-enoic acid | (9Z)-(11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-?H??)octadec-9-enoic acid | (Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(9Z)-(11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18-~2~H_17_)Octadec-9-enoic acid | (9Z)-(11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18-?H??)octadec-9-enoic acid | (Z)-11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18-heptadecadeuteriooctadec-9

Specifications & Purity

≥99% deuterated forms(d1-d17), 5mg/mL in methyl acetate

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥99% deuterated forms(d1-d17)

Names and Identifiers

• Canonical Smiles: CCCCCCCCC=CCCCCCCCC(=O)O
• IUPAC Name: (Z)-11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptadecadeuteriooctadec-9-enoic acid
• InChIKey: ZQPPMHVWECSIRJ-DUGYPAGXSA-N
• INCHI: 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\CCCCCCCC(=O)O
• UN Number: 1231
• Packing Group: II
• Molecular Weight: 299.57
• Reaxy-Rn: 1726541
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1726541&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: 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

• Boil Point(°C): 56.9° C
• Molecular Weight: 299.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 299.363 Da
• Monoisotopic Mass: 299.363 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 17
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1