Basic information
- CAS
55764-28-8- Standard SMILES
Cc1cc(SC(=O)CC(C)C)c(C)o1- InChIKey
XFNLWIPNTYNNJX-UHFFFAOYSA-N- Molecular formula
- C11H16O2S
- Average molar mass
- 212.31 g/mol
- Monoisotopic mass
- 212.08710092
Overview
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is an aryl sulfide.
Names & identifiers
- Preferred name
- 2,5-Dimethyl-3-thioisovalerylfuran
- IUPAC
- S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
- English name
- S-(2,5-dimethyl-3-furyl) 3-methylbutanethioate
- Molecular formula
- C11H16O2S
- Molecular weight
- 212.31
Names & synonyms
2,5-Dimethyl-3-thioisovalerylfuran55764-28-8FEMA No. 3482S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate3-(Isovalerylthio)-2,5-dimethylfuran2,5-Dimethyl-3-thioisovaleryl furanS-(2,5-Dimethyl-3-furyl) thioisovalerateEINECS 259-802-6L186I8YZ6TISOVALERIC ACID, THIO-, S-2,5-DIMETHYL-3-FURYL ESTERS-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioateButanethioic acid, 3-methyl-, S-(2,5-dimethyl-3-furanyl) ester
Show more names
2,5-DIMETHYL-3-FURANTHIOISOVALERATE3-Methylthiobutyric acid S-(2,5-dimethyl-3-furyl) esterS-(2,5-dimethyl-3-furyl) 3-methylbutanethioate USP/EP/BP
DTXSID70204316DIMETHYL-3-THIOISOVALERYLFURAN, 2,5-2,5-DIMETHYL-3-THIOISOVALERYLFURAN [FHFI]RefChem:444541DTXCID70126807259-802-6S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioateS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 55.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.025-1.034
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; slighty soluble in fat
Miscible at room temperature (in ethanol)
Boiling Point
124.00 to 125.00 °C. @ 6.00 mm Hg
124-125 °C (6 mm Hg)
Refractive Index1.492-1.508
Physical DescriptionClear liquid; roast aroma
Physicochemical properties
- Boiling point
- 277 · 277.0±40.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 234 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanethioic acid, 3-methyl-, S-(2,5-dimethyl-3-furanyl) ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanethioic acid, 3-methyl-, S-(2,5-dimethyl-3-furanyl) ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceNot reported found in natu
Suppliers5 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
BOC Sciences[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Additional notes
DefinitionChEBI: S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is an aryl sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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