α-(4-Isobutylphenyl)ethanol - ≥97% , CAS No.40150-92-3

CAS: 40150-92-3 Cat. No.: E696193 Fórmula: C₁₂H₁₈O Peso molecular: 178.27 Número CE: 641-487-5 PubChem CID: 181654

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CC(C)CC1=CC=C(C=C1)C(C)O
• IUPAC Name: 1-[4-(2-methylpropyl)phenyl]ethanol
• InChIKey: VLVILBSSXMZZCB-UHFFFAOYSA-N
• INCHI: 1S/C12H18O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10,13H,8H2,1-3H3
• SMILES isoméricas: CC(C)CC1=CC=C(C=C1)C(C)O
• PubChem CID: 181654
• Peso molecular: 178.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 178.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 178.136 Da
• Monoisotopic Mass: 178.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 134.000
• Isotope Atom Count: 0
• 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