2-ethylhexyl 2-sulfanylacetate

• ChemBase ID: 136916
• Molecular Formular: C10H20O2S
• Molecular Mass: 204.3296
• Monoisotopic Mass: 204.11840088
• SMILES: CCCCC(CC)COC(=O)CS
• Canonical SMILES: CCCCC(COC(=O)CS)CC
• InChI: InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
• InChIKey: OWHSTLLOZWTNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-sulfanylacetate
• IUPAC Traditional name: 2-ethylhexyl 2-sulfanylacetate
• Synonyms: 2-EHTG; 2-Ethylhexyl thioglycolate; 巯基乙酸异辛酯

Database IDs

• CAS Number: 7659-86-1
• EC Number: 231-626-4
• MDL Number: MFCD00022081
• Beilstein Number: 9047474
• PubChem SID: 24874508; 162231183; 24888984
• PubChem CID: 24309

CALCULATED PROPERTIES

• Acid pKa: 9.328018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1716318
• LogD (pH = 7.4): 3.1669643
• Log P: 3.1716917
• Molar Refractivity: 57.3902 cm^3
• Polarizability: 22.970575 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-260 °C(lit.)
• Flash Point: 132.8 °F; 56 °C
• Density: 0.972 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.461

Safety Information

• RTECS: AI7255000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H332-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: ≥95.0% (GC)
• Linear Formula: HSCH2COOCH2CH(C2H5)(CH2)3CH3

DETAILS

Sigma Aldrich - 525782

Legal Information
Product of Arkema

Sigma Aldrich - 88670

Packaging
500 mL in glass bottle