2-Ethyl-1,3,3-trimethyl-2-norbornanol - ≥95% , CAS No.18368-91-7

CAS: 18368-91-7 Cat. No.: E1029661 Molecular Weight: 182.3 Beilstein Registry Number: 3044187 EC Number: 242-243-7 PubChem CID: 106997

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1(C(C2CCC1(C2)C)(C)C)O
• IUPAC Name: 2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• InChIKey: KIPCKEJKGCXRGA-UHFFFAOYSA-N
• INCHI: 1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3
• Isomeric SMILES: CCC1(C(C2CCC1(C2)C)(C)C)O
• PubChem CID: 106997
• Molecular Weight: 182.3
• Beilstein: 3044187

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Tertiary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Fenchane monoterpenoid - Bicyclic monoterpenoid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Chemical and Physical Properties

• Refractive Index: n20/D 1.482 (lit.)
• Flash Point(°F): 190.4 °F - closed cup
• Flash Point(°C): 88 °C - closed cup
• Boil Point(°C): 105℃/15mmHg (lit.)
• Molecular Weight: 182.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 182.167 Da
• Monoisotopic Mass: 182.167 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1