7-Hydroxycadalene - ≥98% , CAS No.2102-75-2

CAS: 2102-75-2 Cat. No.: H1322470 PubChem CID: 608115

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
• IUPAC Name: 3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol
• InChIKey: RIWNMJBJRPCUBX-UHFFFAOYSA-N
• INCHI: 1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3
• Isomeric SMILES: CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)O
• Alternate CAS: 2102-75-2
• PubChem CID: 608115
• MeSH Entry Terms: 7-hydroxycadalene

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sesquiterpenoid - Cadinane sesquiterpenoid - 2-naphthol - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

• Molecular Weight: 214.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 214.136 Da
• Monoisotopic Mass: 214.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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