(R)-(+)-3-Methylcyclohexanone - ≥98% , CAS No.13368-65-5

CAS: 13368-65-5 Cat. No.: R472235 Molecular Weight: 112.17 EC Number: 236-438-6

GRADE & PURITY ≥98%

Synonyms

(+)-(3R)-3-Methylcyclohexanone | (3R)-3-Methylcyclohexanone | (R)-(+)-3-Methylcyclohexanone, 98% | Q27266029 | (R)-(+)-3-Methylcyclohexanone | (r)-3-methylcyclohexanone | (r)-3-methyl-cyclohexanone | UNII-72794G6S5C | Cyclohexanone, 3-methyl-, (R)- | SCHE

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Description

(R)-(+)-3-Methylcyclohexanone may be used in the preparation of (R)-5-methyl-2-(1-methylethylidene-d6)-cyclohexanone [(R)-(+)-pulegone-d6].

Specifications

Synonyms

(+)-(3R)-3-Methylcyclohexanone | (3R)-3-Methylcyclohexanone | (R)-(+)-3-Methylcyclohexanone, 98% | Q27266029 | (R)-(+)-3-Methylcyclohexanone | (r)-3-methylcyclohexanone | (r)-3-methyl-cyclohexanone | UNII-72794G6S5C | Cyclohexanone, 3-methyl-, (R)- | SCHE

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755670
• Canonical Smiles: CC1CCCC(=O)C1
• IUPAC Name: (3R)-3-methylcyclohexan-1-one
• InChIKey: UJBOOUHRTQVGRU-ZCFIWIBFSA-N
• INCHI: 1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1
• Isomeric SMILES: C[C@@H]1CCCC(=O)C1
• WGK Germany: 1
• Molecular Weight: 112.17
• Reaxy-Rn: 969804
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969804&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

• Sensitivity: Light sensitive
• Refractive Index: n20/D 1.446 (lit.)
• Specific Rotation[α]: [α]24/D +13.5°, neat
• Flash Point(°F): 125.6 °F
• Flash Point(°C): 52 °C
• Boil Point(°C): 168-169 °C (lit.)
• Molecular Weight: 112.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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