ethyl 2,2-bis(ethylsulfanyl)acetate

• ChemBase ID: 135480
• Molecular Formular: C8H16O2S2
• Molecular Mass: 208.34144
• Monoisotopic Mass: 208.05917175
• SMILES: CCOC(=O)C(SCC)SCC
• Canonical SMILES: CCSC(C(=O)OCC)SCC
• InChI: InChI=1S/C8H16O2S2/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3
• InChIKey: DGQHHBMWVOYSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-bis(ethylsulfanyl)acetate
• IUPAC Traditional name: ethyl 2,2-bis(ethylsulfanyl)acetate
• Synonyms: Ethyl di(ethylthio)acetate; Glyoxylic acid ethyl ester diethyl mercaptal; Ethyl bis(ethylthio)acetate; 乙醛酸乙酯二乙基缩硫醛; 二(乙硫基)乙酸乙酯

Database IDs

• CAS Number: 20461-95-4
• EC Number: 243-836-3
• MDL Number: MFCD00009267
• Beilstein Number: 1767272
• PubChem SID: 24853561; 162229754
• PubChem CID: 88550

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5410738
• LogD (pH = 7.4): 2.5410738
• Log P: 2.5410738
• Molar Refractivity: 56.2136 cm^3
• Polarizability: 22.37288 Å^3

PROPERTIES

Physical Property

• Boiling Point: 70 °C/0.1 mmHg(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 1.071 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.); n20/D 1.498

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3272 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (C2H5S)2CHCOOC2H5

DETAILS

Sigma Aldrich - 226343

包装
1 g in glass bottle

Sigma Aldrich - 50708

Other Notes
α-Keto acids equivalent1