5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

• ChemBase ID: 142127
• Molecular Formular: C10H18OS
• Molecular Mass: 186.31432
• Monoisotopic Mass: 186.1078362
• SMILES: CC1CCC(C(=O)C1)C(C)(C)S
• Canonical SMILES: CC1CCC(C(=O)C1)C(S)(C)C
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
• Synonyms: 2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanone; 8-Mercaptomenthone; p-Mentha-8-thiol-3-one; p-Mentha-8-thiol-3-one, cis + trans; 2-(1-巯基-1-甲基乙基)-5-甲基环己酮; 8-巯基薄荷酮; 对薄荷-8-硫醇-3-酮; 对-薄荷-8-硫醇-3-酮,顺式+反式

Database IDs

• CAS Number: 38462-22-5
• EC Number: 253-953-1
• MDL Number: MFCD00012393
• PubChem SID: 24901517; 162236358; 24901518
• PubChem CID: 61982
• FEMA ID: 3177
• Council of Europe Number: 11789
• Flavis Number: 12.038

CALCULATED PROPERTIES

• Acid pKa: 9.896285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7783775
• LogD (pH = 7.4): 2.7771103
• Log P: 2.7783937
• Molar Refractivity: 54.3292 cm^3
• Polarizability: 21.550638 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270-272°C; 56 °C/0.1 mmHg(lit.)
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 1 g/mL at 25 °C(lit.); 1.00
• Refractive Index: n20/D 1.495(lit.)
• Optical Rotation: [α]20/D -21°, neat
• Organoleptic: berry; grape

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 23-26-37; 61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H400; H301-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P301 + P310; P273-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥94%; 97%
• Grade: FG; Halal; Kosher; natural; NI
• Empirical Formula (Hill Notation): C10H18OS

DETAILS

Sigma Aldrich - W317713

Packaging
1 kg in glass bottle
1 sample in glass bottle

Sigma Aldrich - W317705

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in comp drum