Home > Compound List > Compound details
13678-68-7 molecular structure
click picture or here to close

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

ChemBase ID: 147450
Molecular Formular: C7H8O2S
Molecular Mass: 156.20222
Monoisotopic Mass: 156.0245005
SMILES and InChIs

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

Cite this record

CBID:147450 http://www.chembase.cn/molecule-147450.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2022122  LogD (pH = 7.4) 1.2022122 
Log P 1.2022122  Molar Refractivity 40.9152 cm3
Polarizability 15.904084 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
211-212°C expand Show data source
90-92 °C/12 mmHg(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
92°C(199°F) expand Show data source
93 °C expand Show data source
Density
1.170 expand Show data source
1.171 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5250 expand Show data source
n20/D 1.525 expand Show data source
n20/D 1.526(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN3334 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H8O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 292990 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - W316202 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Toronto Research Chemicals - F864600 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle