CAS 13678-68-7 Furfuryl thioacetate (HCID 61660)

Overview

Furfuryl thioacetate is a heteroarene.

Names & identifiers

Preferred name: Furfuryl thioacetate
IUPAC: S-(furan-2-ylmethyl) ethanethioate
English name: Furfuryl thioacetate
Molecular formula: C7H8O2S
Molecular weight: 156.2

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 55.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

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 items

Insoluble in water,soluble in organic solvents, fats

Miscible at room temperature (in ethanol)

Boiling Point · 2 items

90.00 to 92.00 °C. @ 12.00 mm Hg

90-92 °C (12 mm Hg)

Physicochemical properties

Boiling point: 90 · 90-92 °C/12 mmHg (lit.)
Density: 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.526(lit.)
FEMA: 3162 · 3162 | FURFURYL THIOACETATE
FLAVIS Number: 13.033 · 13.033 | S-Furfuryl acetothioate
Flash point: 199 °F · 199 °F
storage temp.: 2 · 2-8°C
form: Liquid
Specific Gravity: 1.171 · 1.171
color: Dark brown
Odor: 0.1 % · at 0.10 % in propylene glycol. sulfury burnt roasted nutty coffee
Odor Type: sulfurous
biological source: 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 DataBase Reference: 13678 · 13678-68-7(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): FURFURYL THIOACETATE
FDA UNII: 4 ZX16701F · 04ZX16701F
NIST Chemistry Reference: Ethanethioic acid, S-(2-furanylmethyl) ester(13678-68-7)
EPA Substance Registry System: Ethanethioic acid, S-(2-furanylmethyl) ester (13678-68-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P280-P304+P340+P312-P337+P313-P403+P233
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 9 · 9
HS Code: 29321900 · 29321900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 3 items

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%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29321900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25
hazard_class: 9
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P280-P304+P340+P312-P337+P313-P403+P233

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 4 items

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

Applications · 5 items

OccurrenceReported found as a constituent in coffee

Uses2-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 preparation of the thiol from the thioacetate with spectral data upon request.

UsesS-Furfuryl thioacetate (S-2-furfuryl thioacetate) has been used in lipase (from Candida rugosa) mediated synthesis of 2-furfurylthiol.

UsesFurfuryl 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.

General DescriptionFurfuryl thioacetate is a sulfur-containing flavor compound mainly found in coffee.