methyl 3-sulfanylpropanoate

• ChemBase ID: 85733
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: SCCC(=O)OC
• Canonical SMILES: COC(=O)CCS
• InChI: InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
• InChIKey: LDTLDBDUBGAEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-sulfanylpropanoate
• IUPAC Traditional name: methyl 3-mercaptopropionate
• Synonyms: 3-Mercaptopropionic Acid Methyl Ester; Methyl 3-mercaptopropionate; Methyl 3-mercaptopropanoate; Methyl 3-sulphanylpropanoate; Methyl 3-thiopropanoate; Methyl 3-Mercaptopropionate; 3-巯基丙酸甲酯

Database IDs

• CAS Number: 2935-90-2
• EC Number: 220-912-4
• MDL Number: MFCD00004895
• Beilstein Number: 1742952
• PubChem SID: 24846846; 162072849
• PubChem CID: 18050

CALCULATED PROPERTIES

• Acid pKa: 10.111911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5936726
• LogD (pH = 7.4): 0.5929008
• Log P: 0.5936824
• Molar Refractivity: 29.843 cm^3
• Polarizability: 11.949406 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164°C; 54-55 °C/14 mmHg(lit.); 54-55°C/14mm
• Flash Point: 140 °F; 60 °C; 60°C; 60°C(140°F)
• Density: 1.085; 1.085 g/mL at 25 °C(lit.)
• Refractive Index: 1.4640; n20/D 1.464; n20/D 1.464(lit.)

Safety Information

• Storage Warning: Toxic/Flammable/Stench
• RTECS: UA2465980
• European Hazard Symbols: Toxic (T)
• UN Number: 1993; UN1228
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 21-23/25-36/37/38; 22-23
• Safety Statements: 45; 4-9-20-23-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H330; H301-H331-H312-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P260-P284-P310
• 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 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: HSCH2CH2COOCH3

DETAILS

Sigma Aldrich - 108987

Application
Used in the modifcation of oxazolines using thiol-ene click modification.1
Packaging
5, 100, 500 g in glass bottle
Protocols & Applications
The Progress in Development of Dental Restorative Materials