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

CAS: 7443-52-9 Cat. No.: T162889 분자식: C₇H₁₄O 분자량: 114.19 Beilstein Registry Number: 6,11 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥98%(GC)

보관 조건

Argon charged,Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

정식 스마일

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

이성체 SMILES

C[C@@H]1CCCC[C@H]1O

WGK 독일

1

분자량

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
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Soluble in ether and alcohol
• 감도: Air sensitive
• 발화점(°F): 138.2 °F
• 발화점(°C): 59°C(lit.)
• 끓는점(°C): 167°C
• 녹는점(°C): -21 °C
• 분자량: 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