(+)-Isopulegol - Moligand™, ≥99% , CAS No.104870-56-6

CAS: 104870-56-6 Cat. No.: I474193 Molecular Weight: 154.25 EC Number: 625-653-4

GRADE & PURITY Moligand™, ≥99%

Synonyms

(+)-Isopulegol | (1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol | Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S,2R,5S)- | DTXSID40146799 | Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S-(1alpha,2beta,5alpha))- | HY-113903 | CYCLOHEXANOL, 5-METHY

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Isopulegol is a monoterpene alcohol, which is generally found in essential oils of various plants. It is widely used as a fragrance ingredient in cosmetics, shampoos and toilet soaps. Isopulegol is also a key intermediate in the synthesis of (−)-menthol.(+)-Isopulegol can be used as a starting material to synthesize:A natural product (−)-isopiperitenone.Medicinally important octahydro-2H-chromen-4-ol derivatives by reacting with benzaldehydes.Antituberculosis diterpenoid named 12-epi-ileabethoxazole.

Specifications

Synonyms

(+)-Isopulegol | (1S, 2R, 5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol | Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S, 2R, 5S)- | DTXSID40146799 | Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S-(1alpha, 2beta, 5alpha))- | HY-113903 | CYCLOHEXANOL, 5-METHY

Specifications & Purity

Moligand™, ≥99%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CCC(C(C1)O)C(=C)C
• IUPAC Name: (1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
• InChIKey: ZYTMANIQRDEHIO-AEJSXWLSSA-N
• INCHI: 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
• Isomeric SMILES: C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C
• WGK Germany: 3
• Alternate CAS: 7786-67-6；89-79-2
• Molecular Weight: 154.25
• Reaxy-Rn: 4128962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4128962&ln=

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 Cyclohexanols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclohexanol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: refractive index n20/D 1.469 (lit.)
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78 °C
• Molecular Weight: 154.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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