(+)-Neomenthol - ≥96%(GC) , CAS No.2216-52-6

CAS: 2216-52-6 Cat. No.: N158923 Molecular Weight: 156.27 Beilstein Registry Number: 2037490 EC Number: 218-691-4

GRADE & PURITY ≥96%(GC)

Synonyms

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel- | FT-0659190 | DTXSID9044326 | W-202827 | (1S,2S,5R)-Menthol | J-500420 | EINECS 207-723-2 | Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S-(1alpha,2alpha,5beta))- | AKOS015895932 | Cyclohexanol,5

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

(1S,2S,5R)-(+)-Neomenthol is a monoterpenoid compoundfound in the peppermint herb, Mentha piperita L. This menthol isomer is generally used as an additive in oral hygiene products and as a flavoring agent in food and beverages.

Specifications

Synonyms

Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R, 2R, 5S)-rel- | FT-0659190 | DTXSID9044326 | W-202827 | (1S, 2S, 5R)-Menthol | J-500420 | EINECS 207-723-2 | Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S-(1alpha, 2alpha, 5beta))- | AKOS015895932 | Cyclohexanol, 5

Specifications & Purity

≥96%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504758697
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758697
• Canonical Smiles: CC1CCC(C(C1)O)C(C)C
• IUPAC Name: (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
• InChIKey: NOOLISFMXDJSKH-UTLUCORTSA-N
• INCHI: 1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C
• WGK Germany: 3
• RTECS: OT0450000
• Molecular Weight: 156.27
• Beilstein: 2037490
• Reaxy-Rn: 1902288
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1902288&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: Menthane monoterpenoids

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

Associated Targets(Human)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)

Discover Target: UGT1A6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Colletotrichum gloeosporioides (560 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: n20/D 1.461 (lit.)
• Specific Rotation[α]: [α]22/D +17.3°, neat
• Flash Point(°F): 181.4 °F
• Flash Point(°C): 82°C(lit.)
• Boil Point(°C): 95 °C/12 mmHg
• Melt Point(°C): −22 °C (lit.)
• Molecular Weight: 156.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 156.151 Da
• Monoisotopic Mass: 156.151 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 120.000
• 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