1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one

• ChemBase ID: 147450
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: CC(=O)SCc1ccco1
• Canonical SMILES: CC(=O)SCc1ccco1
• InChI: InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: LQOUTUIIYXYBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(furan-2-ylmethyl)sulfanyl]ethanone
• Synonyms: S-Acetylfurfurylmercaptan; Ethanethioic Acid S-(2-Furanylmethyl) Ester; Thioacetic Acid S-Furfuryl Ester; 2-Furanmethanethiol Acetate; Furfurylthiol Acetate; S-(2-Furanylmethyl)thioacetate; 2-Furfurylthiol Acetate; S-Furfuryl thioacetate; Furfuryl thioacetate; S-Furfuryl thioacetate; 硫代硫酸糠酯; S-硫代乙酸糠酯; 硫代乙酸糠酯; S-硫代乙酸糠酯

Database IDs

• CAS Number: 13678-68-7
• EC Number: 237-173-9
• MDL Number: MFCD00010083
• PubChem SID: 24901502; 24857625; 162241638
• PubChem CID: 61660
• FEMA ID: 3162
• Council of Europe Number: 2250
• Flavis Number: 13.033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2022122
• LogD (pH = 7.4): 1.2022122
• Log P: 1.2022122
• Molar Refractivity: 40.9152 cm^3
• Polarizability: 15.904084 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-212°C; 90-92 °C/12 mmHg(lit.)
• Flash Point: 199.4 °F; 92°C(199°F); 93 °C
• Density: 1.170; 1.171 g/mL at 25 °C(lit.)
• Refractive Index: 1.5250; n20/D 1.525; n20/D 1.526(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H8O2S

DETAILS

Sigma Aldrich - 292990

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W316202

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Toronto Research Chemicals - F864600

2-Furfurylthiol Acetate is a sulfur-substituted furan derivative used as flavouring agent. 2-Furfurylthiol Acetate is a precursor to furfurylmercaptan which is very prone to oxidation to the disulfide. We will provide a detailed procedure for the preparat

REFERENCES

• Engel, K., et al.: J. Agric. Food Chem., 39, 2249 (1991)
• Jones, M., et al.: J. Exp. Bot., 55, 1903 (1991)
• Gershater, M., et al.: J. Biol. Chem., 282, 21460 (1991)