Palmitic acid-d31 - Moligand™, ≥95 atom% D,≥98% , CAS No.39756-30-4

CAS: 39756-30-4 Cat. No.: P346928 Molecular Weight: 287.62 Beilstein Registry Number: 60748(unlabeled) EC Number: 627-724-5

GRADE & PURITY Moligand™, ≥95 atom% D,≥98%

Synonyms

(?H??)hexadecanoic acid | D98260 | ((2)H??)HEXADECANOIC ACID | Palmitic acid-d31 | AS-57625 | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoic acid | Palmitic-d31 acid, analytical standard | Pal

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

(?H??)hexadecanoic acid | D98260 | ((2)H??)HEXADECANOIC ACID | Palmitic acid-d31 | AS-57625 | 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16-hentriacontadeuteriohexadecanoic acid | Palmitic-d31 acid, analytical standard | Pal

Specifications & Purity

Moligand™, ≥95 atom% D, ≥98%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Grade

Moligand™

Action Type

ACTIVATOR

Purity

≥95 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 488199153
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199153
• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)O
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoic acid
• InChIKey: IPCSVZSSVZVIGE-SAQPIRCFSA-N
• INCHI: 1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2
• 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([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
• WGK Germany: 3
• RTECS: RT4550000 (unlabeled)
• Alternate CAS: 57-10-3(unlabeled)
• Molecular Weight: 287.62
• Beilstein: 60748(unlabeled)
• Reaxy-Rn: 607489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607489&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: 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 - 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

• Solubility: Soluble in chloroform (100 mg/ml), DMSO (~20 mg/ml), ethanol (~20 mg/ml), and DMF (~20 mg/ml). Insoluble in water. (unlabeled)
• Sensitivity: Hygroscopic
• Melt Point(°C): 61-64° C
• Molecular Weight: 287.610 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 287.435 Da
• Monoisotopic Mass: 287.435 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 31
• 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