Furfuryl thioacetate (HCID 61660)

Überblick

Furfuryl thioacetate is a heteroarene.

Namen und Bezeichner

Bevorzugter Name: Furfuryl thioacetate
IUPAC: S-(furan-2-ylmethyl) ethanethioate
Lokaler Name: S-Furfurylethanthioat
Englischer Name: Furfuryl thioacetate
Summenformel: C7H8O2S
Molmasse: 156.2

Namen und Synonyme

Furfuryl thioacetateS-Furfuryl thioacetate13678-68-7Furfurylthiol acetateEthanethioic acid, S-(2-furanylmethyl) esterS-Furfuryl ethanethioateFEMA No. 3162S-(2-Furanylmethyl) ethanethioateDTXSID5047661EINECS 237-173-9UNII-04ZX16701FS-(2-Furylmethyl) ethanethioate

Weitere Namen anzeigen

2-Furfurylthiol AcetateFurfuryl tioacetateFufuryl thioacetateFurfural ThioacetateS-FURFURYL ACETOTHIOATE

Ethanethioic Acid S-(2-Furanylmethyl) Ester04ZX16701FFURFURYL THIOL ACETATEDTXCID3027661FEMA 3162FURFURYL THIOACETATE [FHFI]S-(2-Furanylmethyl)ethanethioate, 9CI1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one

Datenbank-Bezeichner

CAS: 13678-68-7
PubChem CID: 61660
DTXSID: DTXSID5047661
ChEMBL: CHEMBL3188298
ChEBI: CHEBI:173665
UNII: 04ZX16701F
EC Number: 237-173-9
Nikkaji: J100.837D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 55,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 125

Experimentelle und physikochemische Eigenschaften

FragrancesFragrance Ingredient (Furfuryl thioacetate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.149-1.155 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2 Einträge

Insoluble in water,soluble in organic solvents, fats

Miscible at room temperature (in ethanol)

Boiling Point · 2 Einträge

90.00 to 92.00 °C. @ 12.00 mm Hg

90-92 °C (12 mm Hg)

Physikochemische Eigenschaften

Siedepunkt: 90 · 90-92 °C/12 mmHg (lit.)
Dichte: 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.526(lit.)
FEMA: 3162 · 3162 | FURFURYL THIOACETATE
Flammpunkt: 199 °F · 199 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Wichte: 1.171 · 1.171
Farbe: Dark brown
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. sulfury burnt roasted nutty coffee
Geruchsart: sulfurous
Biologische Quelle: synthetic
JECFA Number: 1074 · 1074
Major Application: flavors and fragrances
InChI: 1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChIKey: LQOUTUIIYXYBQW-UHFFFAOYSA-N
SMILES: CC(SCC1=CC=CO1)=O
LogP: 1.66 · 1.66
CAS Datenbank: 13678 · 13678-68-7(CAS DataBase Reference)
NIST chemische Informationen: Ethanethioic acid, S-(2-furanylmethyl) ester(13678-68-7)
EPA chemische Informationen: Ethanethioic acid, S-(2-furanylmethyl) ester (13678-68-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 9.1% (137 of 1503) of reports.

Warning

H315 (89.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1503 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Ethanethioic acid, S-(2-furanylmethyl) ester

Regulation (EC) No 1831/2003 (amended)

Ethanethioic acid, S-(2-furanylmethyl) ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (89.2%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29321900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-24/25
hazard_class: 9
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationEthanethioic acid, S-(2-furanylmethyl) ester: ACTIVE

Anwendungen

OccurrenceReported found as a constituent in coffee

VerwendenFurfuryl thioacetate is a sulfur-substituted furan derivative used as flavouring agent. e. We will provide a detailed procedure for the preparation of the thiol from the thioacetate with spectral data upon request.