2-methyl-1,3-dithiane

• ChemBase ID: 92449
• Molecular Formular: C5H10S2
• Molecular Mass: 134.2629
• Monoisotopic Mass: 134.02239232
• SMILES: S1CCCSC1C
• Canonical SMILES: CC1SCCCS1
• InChI: InChI=1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3
• InChIKey: KXROTPXCYDXGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dithiane
• IUPAC Traditional name: m-dithiane, 2-methyl-
• Synonyms: 2-Methyl-1,3-dithiane; 2-Methyl-1,3-dithiane 98%; 2-Methyl-1,3-dithiane; 2-甲基-1,3-二噻烷

Database IDs

• CAS Number: 6007-26-7
• EC Number: 227-859-6
• MDL Number: MFCD00014652
• Beilstein Number: 102766
• PubChem SID: 162079147; 24862053; 24884800
• PubChem CID: 22329

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.700552
• LogD (pH = 7.4): 1.700552
• Log P: 1.700552
• Molar Refractivity: 38.8004 cm^3
• Polarizability: 15.344201 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-59 °C/3 mmHg(lit.); 56-59°C/3mm; 78-80°C/9mm
• Flash Point: 167 °F; 75 °C; 82°C; 82°C(179°F)
• Density: 1.121; 1.121 g/mL at 25 °C(lit.); 1.212
• Refractive Index: 1.56; 1.5615; n20/D 1.560; n20/D 1.560(lit.)

Safety Information

• RTECS: JO5263000
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5H10S2

DETAILS

Sigma Aldrich - 359130

Application
A versatile acyl anion equivalent.1
Packaging
5 mL in glass bottle

Sigma Aldrich - 66647

Caution
may discolor to light-yellow or brown on storage
Other Notes
Reagent for the preparation of methylketones1

REFERENCES

• Acetyl anion equivalent, compare 1,3-Dithiane, A10505. It has been employed, for example, in the synthesis of methyl ketones: J. Org. Chem., 40, 231 (1975).