GRADE & PURITY ≥98%(GC)

Synonyms

PAROXETINE MALEATE [MI] | CIS-4-(HYDROXYMETHYL)CYCLOHEXAN-1-OL | EN300-7076406 | EN300-198663 | Z1255451065 | 2-Propenyl 2,4-hexadienoate, (E,E)- | 4-(Hydroxymethyl)cyclohexanol | AKOS024436796 | cis-4-Hydroxycyclohexanemethanol | MFCD09866843 | SCHEMBL45

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PAROXETINE MALEATE [MI] | CIS-4-(HYDROXYMETHYL)CYCLOHEXAN-1-OL | EN300-7076406 | EN300-198663 | Z1255451065 | 2-Propenyl 2, 4-hexadienoate, (E, E)- | 4-(Hydroxymethyl)cyclohexanol | AKOS024436796 | cis-4-Hydroxycyclohexanemethanol | MFCD09866843 | SCHEMBL45

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1CC(CCC1CO)O
• IUPAC Name: 4-(hydroxymethyl)cyclohexan-1-ol
• InChIKey: VGRZISGVNOKTQU-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c8-5-6-1-3-7(9)4-2-6/h6-9H,1-5H2
• Isomeric SMILES: C1CC(CCC1CO)O
• Molecular Weight: 130.19
• Beilstein: 6(4)5221
• Reaxy-Rn: 1920679
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1920679&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclic alcohols and derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Hygroscopic
• Melt Point(°C): 104 °C
• Molecular Weight: 130.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 75.000
• 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