3-((2-Isopropyl-5-methylcyclohexyl)oxy)propane-1， 2-diol - ≥99% , CAS No.87061-04-9

CAS: 87061-04-9 Cat. No.: O709696 Molecular Weight: 230.34 EC Number: 289-296-2 PubChem CID: 5362595

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CCC(C(C1)OCC(CO)O)C(C)C
• IUPAC Name: 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1,2-diol
• InChIKey: MDVYIGJINBYKOM-UHFFFAOYSA-N
• INCHI: 1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3
• Isomeric SMILES: CC1CCC(C(C1)OCC(CO)O)C(C)C
• Alternate CAS: 87061-04-9
• PubChem CID: 5362595
• MeSH Entry Terms: 3-L-menthoxypropane-1,2-diol;3-menthoxypropane-1,2-diol
• Molecular Weight: 230.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• 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 Glycerol ethers Secondary alcohols 1,2-diols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Glycerolipid - Glycerol ether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 230.340 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 230.188 Da
• Monoisotopic Mass: 230.188 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 194.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1