hexamethyl-1,3,5-trithiane

• ChemBase ID: 145153
• Molecular Formular: C9H18S3
• Molecular Mass: 222.43422
• Monoisotopic Mass: 222.05706358
• SMILES: CC1(SC(SC(S1)(C)C)(C)C)C
• Canonical SMILES: CC1(C)SC(C)(C)SC(S1)(C)C
• InChI: InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
• InChIKey: NBNWHQAWKFYFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexamethyl-1,3,5-trithiane
• IUPAC Traditional name: hexamethyl-1,3,5-trithiane
• Synonyms: 2,2,4,4,6,6-Hexamethyl-s-trithiane; Trithioacetone; 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane; 2,2,4,4,6,6-六甲基-1,3,5-三噻烷; 三硫丙酮

Database IDs

• CAS Number: 828-26-2
• EC Number: 212-582-5
• MDL Number: MFCD00066341
• PubChem SID: 162239363; 24901724
• PubChem CID: 13233
• FEMA ID: 3475
• Council of Europe Number: 2334
• Flavis Number: 15.009

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.05125
• LogD (pH = 7.4): 3.05125
• Log P: 3.05125
• Molar Refractivity: 65.6745 cm^3
• Polarizability: 25.802837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24 °C(lit.)
• Boiling Point: 105-107 °C/10 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.065 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)
• Organoleptic: berry; citrus; earthy; sulfurous; minty

Safety Information

• RTECS: YL8350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H18S3

DETAILS

Sigma Aldrich - W347507

Biochem/physiol Actions
Taste at 0.35-0.50 ppm
Other Notes
Natural occurrence: Roast beef.