trans-2-Methylcyclohexanol - ≥98%(GC) , CAS No.7443-52-9

CAS: 7443-52-9 Cat. No.: T162889 Summenformel: C₇H₁₄O Molekulargewicht: 114.19 Beilstein Registry Number: 6,11 EG-Nummer: 231-186-3

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 231-186-3 | trans-2-Methylcyclohexanol, 99% | AKOS025295690 | Z1896168809 | 2-Methylcyclohexanol # | M0352 | J-500287 | NSC 244887 | EN300-1624314 | NSC 245854 | Cyclohexanol, 2-methyl-, trans- | BDBM36191 | DTXSID301032693 | EN300-6481504 | (1R,2R

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

Product Introduction

2-Methylcyclohexanol binds to the exo-site of the small molecules.

Application

2-Methylcyclohexanol was used in the fragment-based crystallographic screening against HIV protease.

Specifications

Synonyme

EINECS 231-186-3 | trans-2-Methylcyclohexanol, 99% | AKOS025295690 | Z1896168809 | 2-Methylcyclohexanol # | M0352 | J-500287 | NSC 244887 | EN300-1624314 | NSC 245854 | Cyclohexanol, 2-methyl-, trans- | BDBM36191 | DTXSID301032693 | EN300-6481504 | (1R,2R

Spezifikationen & Reinheit

≥98%(GC)

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Kanonisches Lächeln: CC1CCCCC1O
• IUPAC Name: (1R,2R)-2-methylcyclohexan-1-ol
• InChIKey: NDVWOBYBJYUSMF-RNFRBKRXSA-N
• INCHI: 1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m1/s1
• Isomere SMILES: C[C@@H]1CCCC[C@H]1O
• WGK Deutschland: 1
• Molekulargewicht: 114.19
• Beilstein: 6,11
• Reaxy-Rn: 1847535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1847535&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Secondary alcohols
          • Ebene6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in ether and alcohol
• Empfindlichkeit: Air sensitive
• Flammpunkt (°F): 138.2 °F
• Flammpunkt (°C): 59°C(lit.)
• Siedepunkt (°C): 167°C
• Schmelzpunkt (°C): -21 °C
• Molekulargewicht: 114.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 114.104 Da
• Monoisotopic Mass: 114.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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