tert-butyl N-((2-hydroxycyclohexyl)methyl)carbamate - ≥95% , CAS No.477584-12-6

CAS: 477584-12-6 Cat. No.: T980082 Molecular Weight: 229.320 EC Number: 961-399-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC1CCCCC1O
• IUPAC Name: tert-butyl N-[(2-hydroxycyclohexyl)methyl]carbamate
• InChIKey: MAONMXZZIKVZBB-UHFFFAOYSA-N
• INCHI: 1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-9-6-4-5-7-10(9)14/h9-10,14H,4-8H2,1-3H3,(H,13,15)
• Molecular Weight: 229.320

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: Carbamate esters Organic carbonic acids and derivatives Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Carbamic acid ester - Cyclic alcohol - Carbonic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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

• Molecular Weight: 229.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 229.168 Da
• Monoisotopic Mass: 229.168 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1