3-Methylcyclohexanone - ≥97% , CAS No.591-24-2

CAS: 591-24-2 Cat. No.: M117710 Formula: C₇H₁₂O Molecular Weight: 112.17 Beilstein Registry Number: 969804 EC Number: 209-710-7

GRADE & PURITY ≥97%

Synonyms

M0198 | 3-Methylcyclohexanone, 97% | DTXSID50862256 | Q22138333 | SY346654 | AI3-05634 | CYCLOHEXANONE, 3-METHYL- (+) | 3-Methyl-(S)-Cyclohexanone | Methyl-3 cyclohexanone-1 | BRN 0969804 | Tetrahydro-m-cresol | UNII-255L4HTY2B | 3-METHYL-1-CYCLOHEXANONE

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Natural occurrence: Peppermint oil, cornmint oil, penny royal oil, buchu oil and heater beef fat.3-Methylcyclohexanone may be used as a reference standard for the identification and quantification of volatile components of essential oils of Passiflora hybrids by gas chromatography/flame ionization detector (GC/FID)

Specifications

Synonyms

M0198 | 3-Methylcyclohexanone, 97% | DTXSID50862256 | Q22138333 | SY346654 | AI3-05634 | CYCLOHEXANONE, 3-METHYL- (+) | 3-Methyl-(S)-Cyclohexanone | Methyl-3 cyclohexanone-1 | BRN 0969804 | Tetrahydro-m-cresol | UNII-255L4HTY2B | 3-METHYL-1-CYCLOHEXANONE

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181382
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181382
• Canonical Smiles: CC1CCCC(=O)C1
• IUPAC Name: 3-methylcyclohexan-1-one
• InChIKey: UJBOOUHRTQVGRU-UHFFFAOYSA-N
• INCHI: 1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
• Isomeric SMILES: CC1CCCC(=O)C1
• WGK Germany: 3
• RTECS: GW1750100
• Molecular Weight: 112.17
• Beilstein: 969804
• 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

• Solubility: Insoluble in water, soluble in ether and alcohol
• Refractive Index: 1.44
• Flash Point(°F): 118.4 °F
• Flash Point(°C): 48 °C
• Boil Point(°C): 169°C
• 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: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Chao Li, Huiying Wan, Xinlong Wu, Jiaxin Yin, Limin Zhu, Hanjiang Chen, Xinbo Song, Lifeng Han, Wenzhi Yang, Heshui Yu, Zheng Li.  (2022)  Discrimination and Characterization of the Volatile Organic Compounds in Schizonepetae Spica from Six Regions of China Using HS-GC-IMS and HS-SPME-GC-MS.  MOLECULES,  27  (14): (4393).  [PMID:35889268] [10.3390/molecules27144393]

Frequently Asked Questions

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 591-24-2, the molecular formula is C7H12O, and the molecular weight is 112.17 g/mol. InChIKey UJBOOUHRTQVGRU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.