(cyclohexyldisulfanyl)cyclohexane

• ChemBase ID: 137105
• Molecular Formular: C12H22S2
• Molecular Mass: 230.43308
• Monoisotopic Mass: 230.1162927
• SMILES: C1CCC(CC1)SSC1CCCCC1
• Canonical SMILES: C1CCC(CC1)SSC1CCCCC1
• InChI: InChI=1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
• InChIKey: ODHAQPXNQDBHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexyldisulfanyl)cyclohexane
• IUPAC Traditional name: dicyclohexyl disulfide
• Synonyms: Cyclohexyl disulfide; Dicyclohexyl disulfide; 二环己基二硫醚; 环己基二硫; 二环己基二硫化物

Database IDs

• CAS Number: 2550-40-5
• EC Number: 219-851-6
• MDL Number: MFCD00013759
• Beilstein Number: 1905920
• PubChem SID: 162231370; 24901711
• PubChem CID: 17356
• FEMA ID: 3448
• Council of Europe Number: 2320
• Flavis Number: 12.028

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8455
• LogD (pH = 7.4): 4.8455
• Log P: 4.8455
• Molar Refractivity: 69.0644 cm^3
• Polarizability: 27.56188 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-163 °C/6 mmHg(lit.); 331°C
• Flash Point: 113 °C; 170°C(338°F); 235.4 °F
• Density: 1.046 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.5450; n20/D 1.545(lit.)
• Organoleptic: berry; musty; green; alliaceous (onion, garlic)

Safety Information

• RTECS: JO1843850
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥94%; 98%
• Linear Formula: (C6H11S-)2

DETAILS

Sigma Aldrich - W344818

Packaging
1 sample in glass bottle