5-Methyl-2-(2-Sulfanylpropan-2-Yl)Cyclohexan-1-One
[CAS# 33281-91-3]

Identification

• Name: 5-Methyl-2-(2-Sulfanylpropan-2-Yl)Cyclohexan-1-One
• Synonyms: 5-Methyl-2-(1-Methyl-1-Sulfanyl-Ethyl)Cyclohexan-1-One; 2-(1-Mercapto-1-Methylethyl)-5-Methyl-1-Cyclohexanone; 2-(1-Mercapto-1-Methyl-Ethyl)-5-Methyl-Cyclohexan-1-One
• Molecular Formula: C₁₀H₁₈OS
• Molecular Weight: 186.31
• CAS Registry Number: 33281-91-3 (33284-96-7)
• EINECS: 251-440-7
• SMILES: CC(C1C(CC(C)CC1)=O)(C)S
• InChI: 1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
• InChIKey: RVOKNSFEAOYULQ-UHFFFAOYSA-N

Properties

• Density: 1 (Expl.)
• Boiling point: 273.1±13.0°C at 760 mmHg (Cal.)
• Flash point: 108.333°C (Cal.)
• Refractive index: 1.492-1.509 (Expl.)

Safety Data

• Safety Code: S23;S26;S37
• Risk Code: R36/37/38
• Hazard Symbol: X
• Safety Description: WARNING: Irritates lungs, eyes, skin

References

• (1): Over et al.. Natural-product-derived fragments for fragment-based ligand discovery, Nature Chemistry, 2012