ethyl 2-sulfanylpropanoate

• ChemBase ID: 140653
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: CCOC(=O)C(C)S
• Canonical SMILES: CCOC(=O)C(S)C
• InChI: InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3
• InChIKey: LXXNWCFBZHKFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfanylpropanoate
• IUPAC Traditional name: ethyl 2-sulfanylpropanoate
• Synonyms: Ethyl thiolactate; 2-Mercaptopropionic acid ethyl ester; Ethyl 2-mercaptopropionate; 2-巯基丙酸乙酯

Database IDs

• CAS Number: 19788-49-9
• EC Number: 243-314-5
• MDL Number: MFCD00040233
• Beilstein Number: 1071465
• PubChem SID: 24901604; 162234894
• PubChem CID: 519709
• FEMA ID: 3279
• Council of Europe Number: 11469
• Flavis Number: 12.046

CALCULATED PROPERTIES

• Acid pKa: 9.225541
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0746101
• LogD (pH = 7.4): 1.0687107
• Log P: 1.0746859
• Molar Refractivity: 34.4845 cm^3
• Polarizability: 13.783813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-41 °C/1 mmHg(lit.); 75-76°C/35mm
• Flash Point: 136.4 °F; 46°C(115°F); 58 °C
• Density: 1.031 g/mL at 25 °C(lit.); 1.043
• Refractive Index: 1.4510; n20/D 1.449(lit.)
• Organoleptic: grape; alliaceous (onion, garlic); meaty; vegetable

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H301-H311-H332-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 98%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3CH(SH)CO2C2H5

DETAILS

Sigma Aldrich - W327905

Biochem/physiol Actions
Taste at 0.2 to 0.5 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum