8-Mercaptomenthone - ≥97%(GC) , CAS No.38462-22-5

CAS: 38462-22-5 Cat. No.: M158014 Molecular Weight: 186.31 EC Number: 253-953-1

GRADE & PURITY ≥97%(GC)

Synonyms

p-Mentha-8-thiol-3-one, cis + trans | p-Mentha-8-thiol-3-one, tech. | 1-(2-Mesitylenesulfonyl)imidazole? | CHEBI:173523 | DTXCID0027195 | trans-2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one | 5-Methyl-2-(1-methyl-1-sulfanylethyl)cyclohexanone | p-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Mentha-8-thiol-3-one, cis + trans | p-Mentha-8-thiol-3-one, tech. | 1-(2-Mesitylenesulfonyl)imidazole? | CHEBI:173523 | DTXCID0027195 | trans-2-(1-Mercapto-1-methylethyl)-5-methylcyclohexan-1-one | 5-Methyl-2-(1-methyl-1-sulfanylethyl)cyclohexanone | p-

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488183544
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183544
• Canonical Smiles: CC1CCC(C(=O)C1)C(C)(C)S
• IUPAC Name: 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
• InChIKey: RVOKNSFEAOYULQ-UHFFFAOYSA-N
• INCHI: 1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
• Isomeric SMILES: CC1CCC(C(=O)C1)C(C)(C)S
• Molecular Weight: 186.31
• Reaxy-Rn: 2206934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206934&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 Cyclic ketones Alkylthiols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclic ketone - Ketone - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.50
• Specific Rotation[α]: -21° (neat)
• Flash Point(°C): 108°C
• Boil Point(°C): 270-272℃
• Molecular Weight: 186.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.108 Da
• Monoisotopic Mass: 186.108 Da
• Topological Polar Surface Area: 18.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1