4-(2-methoxynaphthalen-6-yl)butan-2-ol - ≥95% , CAS No.65726-24-1

CAS: 65726-24-1 Cat. No.: B725220 Molecular Weight: 230.3 EC Number: 641-918-7 PubChem CID: 10911373

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCC1=CC2=C(C=C1)C=C(C=C2)OC)O
• IUPAC Name: 4-(6-methoxynaphthalen-2-yl)butan-2-ol
• InChIKey: JNVOSYBERVWSGY-UHFFFAOYSA-N
• INCHI: 1S/C15H18O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-11,16H,3-4H2,1-2H3
• Isomeric SMILES: CC(CCC1=CC2=C(C=C1)C=C(C=C2)OC)O
• PubChem CID: 10911373
• Molecular Weight: 230.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Anisoles Alkyl aryl ethers Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Phenol ether - Anisole - Alkyl aryl ether - Secondary alcohol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 230.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 230.131 Da
• Monoisotopic Mass: 230.131 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 229.000
• 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