1-​(2，​3-​Dimethylphenyl)​ethanol - ≥98% , CAS No.60907-90-6

CAS: 60907-90-6 Cat. No.: E691163 Formule: C₁₀H₁₄O Poids moléculaire: 150.22 PubChem CID: 181150

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC1=C(C(=CC=C1)C(C)O)C
• IUPAC Name: 1-(2,3-dimethylphenyl)ethanol
• InChIKey: WJDKWRSEFKVTIE-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6,9,11H,1-3H3
• Isomères SMILES: CC1=C(C(=CC=C1)C(C)O)C
• PubChem CID: 181150
• Poids moléculaire: 150.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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: 150.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• 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: 122.000
• 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