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2-isopropyl-5-methylcyclohexanamine , CAS No.21411-81-4
Basic Description
Synonyms
NSC-243755 | 5-methyl-2-(propan-2-yl)cyclohexan-1-amine | 2-(Isopropyl)-5-methylcyclohexylamine | 5-methyl-2-propan-2-ylcyclohexan-1-amine | Neomenthylamine | ZRS6GYG67V | Menthylamine | 21411-81-4 | L-MENTHYLAMINE, TECH. 85
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Monoterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Menthane monoterpenoids
Alternative Parents
Monocyclic monoterpenoids Cyclohexylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclohexylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
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.
Names and Identifiers
IUPAC Name
5-methyl-2-propan-2-ylcyclohexan-1-amine
INCHI
InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3
InChIKey
RBMUAGDCCJDQLE-UHFFFAOYSA-N
Smiles
CC1CCC(C(C1)N)C(C)C
Isomeric SMILES
CC1CCC(C(C1)N)C(C)C
Molecular Weight
155.28
Reaxy-Rn
2689185
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2689185&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
155.280 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
155.167 Da
Monoisotopic Mass
155.167 Da
Topological Polar Surface Area
26.000 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
120.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
3
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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C2517262