2-(methylsulfanyl)ethan-1-ol

• ChemBase ID: 104355
• Molecular Formular: C3H8OS
• Molecular Mass: 92.16002
• Monoisotopic Mass: 92.02958588
• SMILES: CSCCO
• Canonical SMILES: CSCCO
• InChI: InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
• InChIKey: WBBPRCNXBQTYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(methylthio)ethanol; 2-(methylsulfanyl)ethanol
• Synonyms: 2-(METHYLTHIO)ETHANOL; β-HYDROXYETHYL METHYL SULFIDE; 2-(Methylmercapto)ethanol; 2-Hydroxyethyl methyl sulfide; 2-(Methylthio)ethanol; 2-Hydroxyethylmethyl sulfide; 2-[Methylmercapto]ethanol; beta-HYDROXYETHYL METHYL SULFIDE; 2-(METHYLTHIO)ETHANOL; 2-(methylsulfanyl)ethan-1-ol; 2-(甲基巯基)乙醇; 2-羟乙基甲基硫醚; 2-(甲硫基)乙醇

Database IDs

• CAS Number: 5271-38-5
• EC Number: 226-090-3
• MDL Number: MFCD00002908
• Beilstein Number: 1731081
• PubChem SID: 162091449; 24901969; 24853568
• PubChem CID: 78925
• FEMA ID: 4004
• Flavis Number: 12.179

CALCULATED PROPERTIES

• Acid pKa: 15.551865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27379206
• LogD (pH = 7.4): 0.27379206
• Log P: 0.27379206
• Molar Refractivity: 25.3872 cm^3
• Polarizability: 9.938529 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-171 °C(lit.); 169-171°C
• Flash Point: 158 °F; 70 °C; 70°C(158°F)
• Density: 1.06 g/ml; 1.06 g/mL at 25 °C(lit.); 1.060
• Refractive Index: 1.4944; n20/D 1.4930(lit.); n20/D 1.494
• Hydrophobicity(logP): 0.016

Safety Information

• European Hazard Symbols: X
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 23-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332-H227
• GHS Precautionary statements: P260-P280F
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); ≥99%; 95%; 99%
• Grade: purum
• Linear Formula: CH3SCH2CH2OH

DETAILS

MP Biomedicals - 05210597

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155665

(2-Hydroxyethylmethyl sulfide; 2-[Methylmercapto]ethanol) 1 ml = approx. 1.06 g

Sigma Aldrich - 226424

Packaging
10, 50 g in glass bottle

Sigma Aldrich - W400408

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 54400

Other Notes
For the preparation of N-[2-(methylthio)ethoxycarbonyl)-amino acids (MTC-amino acids) which are useful intermediates for peptide synthesis1

REFERENCES

• Reagent for carboxyl group protection in peptide synthesis. Cleavage is by alkylation (MeI), followed by mild alkaline hydrolysis: J. Chem. Soc. (C), 807 (1966); Chem. Ber., 109, 3693 (1976). See Appendix 6.