Stearic acid-¹³C18 - ≥98 atom% 13C,≥97% , CAS No.287100-83-8

CAS: 287100-83-8 Cat. No.: S345526 Fórmula: (¹³C)₁₈H₃₆O₂ Peso molecular: 302.35 Número EC: 693-806-2 PubChem CID: 16217539

GRADE & PURITY ≥98 atom% 13C,≥97%

Synonyms

Stearic acid-13C18 | Stearic acid-13C18, 99 atom % 13C, 99% (CP) | (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadecanoic acid | J-017205 | HY-B2219S2 | (~13~C_18_)Octadecanoic acid | DTXSID20584438 | SCHEMBL1332338 | Octadecanoic-13C18 acid (9C

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Stearic acid-13C18 | Stearic acid-13C18, 99 atom % 13C, 99% (CP) | (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadecanoic acid | J-017205 | HY-B2219S2 | (~13~C_18_)Octadecanoic acid | DTXSID20584438 | SCHEMBL1332338 | Octadecanoic-13C18 acid (9C

Especificaciones y pureza

≥98 atom% 13C,≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98 atom% 13C,≥97%

Nombres e identificadores

Pubchem Sid

488199239

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199239

Sonrisas canónicas

CCCCCCCCCCCCCCCCCC(=O)O

IUPAC Name

(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadecanoic acid

InChIKey

QIQXTHQIDYTFRH-HXPQJNGISA-N

INCHI

1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1

Isómeros SMILES

[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O

PubChem CID

16217539

Peso molecular

302.35

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: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 361° C (lit.)
• Punto de fusión (°C): 68-70° C (lit.)
• Peso molecular: 302.350 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 302.332 Da
• Monoisotopic Mass: 302.332 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 18
• 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