Ibuprofen-13C6 , CAS No.1216459-54-9

CAS: 1216459-54-9 Cat. No.: I1253530 Formule: C₇¹³C₆H₁₈O₂ Poids moléculaire: 212.24 Numéro CE: 802-487-2 PubChem CID: 46781932

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Sourires canoniques

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

IUPAC Name

2-[4-(2-methylpropyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid

InChIKey

HEFNNWSXXWATRW-HNHUTNRMSA-N

INCHI

1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i4+1,5+1,6+1,7+1,11+1,12+1

Isomères SMILES

CC(C)C[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C(C)C(=O)O

PubChem CID

46781932

Poids moléculaire

212.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 212.240 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 212.151 Da
• Monoisotopic Mass: 212.151 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1216459-54-9, the molecular formula is C713C6H18O2, and the molecular weight is 212.24 g/mol. InChIKey HEFNNWSXXWATRW-HNHUTNRMSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.