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2-Methylcyclohexanol (cis- and trans- mixture) - >98.0%(GC), high purity , CAS No.583-59-5
Basic Description
Synonyms
NSC245854 | NSC-245854 | Z104478402 | DTXSID90862235 | MFCD00001443 | NSC 75845 | Cyclohexanol, 2-methyl-, cis- | Hexahydro-o-cresol | o-Methylcyclohexanol | W-110640 | EINECS 209-512-0 | EN300-20492 | FT-0636488 | Cyclohexanol, 2-methyl- | 2-hydroxy-1-me
Specifications & Purity
≥98%(GC)
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
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 Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - 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
a small molecule
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504752118
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504752118
IUPAC Name
2-methylcyclohexan-1-ol
INCHI
InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3
InChIKey
NDVWOBYBJYUSMF-UHFFFAOYSA-N
Smiles
CC1CCCCC1O
Isomeric SMILES
CC1CCCCC1O
WGK Germany
1
RTECS
GW0220000
UN Number
2617
Packing Group
III
Molecular Weight
114.19
Beilstein
1847540
Reaxy-Rn
1847535
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1847535&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Slightly miscible with water.
Sensitivity
Air Sensitive
Refractive Index
1.46
Flash Point(°F)
143.6 °F
Flash Point(°C)
62 °C
Boil Point(°C)
163-166°C
Melt Point(°C)
-21°C
Molecular Weight
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
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
Citations of This Product
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1 Citations
I2021092