1,1-dimethoxy-2-(methylsulfanyl)ethane

• ChemBase ID: 144880
• Molecular Formular: C5H12O2S
• Molecular Mass: 136.21258
• Monoisotopic Mass: 136.05580062
• SMILES: COC(CSC)OC
• Canonical SMILES: CSCC(OC)OC
• InChI: InChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3
• InChIKey: DVOAQLUDKIFSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxy-2-(methylsulfanyl)ethane
• IUPAC Traditional name: 1,1-dimethoxy-2-(methylsulfanyl)ethane
• Synonyms: 1,1-Dimethoxy-2-(methylthio)ethane; (Methylthio)acetaldehyde dimethyl acetal; (Methylmercapto)acetaldehyde dimethyl acetal; 1,1-二甲氧基-2-(甲硫基)乙烷; (甲硫基)乙醛二甲基缩醛; (甲硫基)1,1-二甲氧基乙烷/乙醛缩二甲醇/乙缩醛二甲醇/二甲醇缩乙醛

Database IDs

• CAS Number: 40015-15-4
• EC Number: 000-000-0
• MDL Number: MFCD00009848
• Beilstein Number: 773689
• PubChem SID: 24856341; 162239092
• PubChem CID: 638113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9671197
• LogD (pH = 7.4): 0.9671197
• Log P: 0.9671197
• Molar Refractivity: 36.0299 cm^3
• Polarizability: 14.397642 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-171°C; 59-60 °C/13 mmHg(lit.)
• Flash Point: -19 °C; -2.2 °F; 53°C(127°F)
• Density: 1.022; 1.022 g/mL at 25 °C(lit.)
• Refractive Index: 1.4528; n20/D 1.4528(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-36/37; 11-36/37/38
• Safety Statements: 16-26-36/37/39; 23-26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H226-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P261-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3SCH2CH(OCH3)2

DETAILS

Sigma Aldrich - 269700

Packaging
10 g in glass bottle