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4-Isopropylcyclohexanecarboxylic Acid (cis- and trans- mixture) - 98%, high purity , CAS No.62067-45-2
Basic Description
Synonyms
EINECS 230-375-8 | trans-4-(1-methylethyl)cyclohexane carboxylic acid | (1r,4r)-4-isopropylcyclohexanecarboxylic acid | 4-propan-2-ylcyclohexane-1-carboxylic acid | I0874 | EINECS 230-385-2 | MFCD01861286 | FT-0636350 | trans-4-Isopropylcyclohexanecarboxy
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
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 Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
P-menthane monoterpenoid - Monocyclic monoterpenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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
Pubchem Sid
504755536
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504755536
IUPAC Name
4-propan-2-ylcyclohexane-1-carboxylic acid
INCHI
InChI=1S/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKey
YRQKWRUZZCBSIG-UHFFFAOYSA-N
Smiles
CC(C)C1CCC(CC1)C(=O)O
Isomeric SMILES
CC(C)C1CCC(CC1)C(=O)O
RTECS
GU8585000
Molecular Weight
170.25
Reaxy-Rn
3238502
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3238502&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.47
Flash Point(°C)
127 °C
Boil Point(°C)
134°C/1mmHg(lit.)
Molecular Weight
170.250 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
170.131 Da
Monoisotopic Mass
170.131 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
155.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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
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B2306745