3-Phenylbutan-2-ol - ≥97%,mixture of cis and trans , CAS No.52089-32-4

CAS: 52089-32-4 Cat. No.: B769653 Formule: C₁₀H₁₄O Poids moléculaire: 150.22 Numéro CE: 979-544-4

GRADE & PURITY ≥97%,mixture of cis and trans

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥97%,mixture of cis and trans

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

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

Pureté

≥97%,mixture of cis and trans

Noms et identifiants

• Sourires canoniques: CC(C1=CC=CC=C1)C(C)O
• InChIKey: KDNYCTPSPZHJQF-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9,11H,1-2H3
• Isomères SMILES: CC(C1=CC=CC=C1)C(C)O
• Poids moléculaire: 150.22

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
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 73°C at 2 mmHg
• Poids moléculaire: 150.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 150.104 Da
• Monoisotopic Mass: 150.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1