2-(4-Isopropylphenyl)ethanamine - ≥95% , CAS No.84558-03-2

CAS: 84558-03-2 Cat. No.: E697624 Formule: C₁₁H₁₇N Poids moléculaire: 163.25 Numéro CE: 829-620-7 PubChem CID: 410082

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

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

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC(C)C1=CC=C(C=C1)CCN
• IUPAC Name: 2-(4-propan-2-ylphenyl)ethanamine
• InChIKey: ZBLQKSNIFYXZTI-UHFFFAOYSA-N
• INCHI: 1S/C11H17N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7-8,12H2,1-2H3
• Isomères SMILES: CC(C)C1=CC=C(C=C1)CCN
• PubChem CID: 410082
• Poids moléculaire: 163.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Phenethylamines Cumenes 2-arylethylamines Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenethylamine - Phenylpropane - 2-arylethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Organonitrogen compound - Amine - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 163.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 163.136 Da
• Monoisotopic Mass: 163.136 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 112.000
• 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