Prenyl thioacetate
Basic information
- CAS
33049-93-3- Standard SMILES
CC(=O)SCC=C(C)C- InChIKey
HYSBJYIGYSBFQN-UHFFFAOYSA-N- Molecular formula
- C7H12OS
- Average molar mass
- 144.24 g/mol
- Monoisotopic mass
- 144.06088618
Overview
S-(3-Methyl-2-butenyl) ethanethioate is a thiocarboxylic ester.
Names & identifiers
- Preferred name
- Prenyl thioacetate
- IUPAC
- S-(3-methylbut-2-enyl) ethanethioate
- English name
- 3-Methyl-2-buten-1-yl thiolacetate
- Molecular formula
- C7H12OS
- Molecular weight
- 144.23
Names & synonyms
Prenyl thioacetate33049-93-3S-prenyl thioacetate3-Methyl-2-butenyl acetothioate8UI6K2036LEthanethioic acid, S-(3-methyl-2-butenyl) esterFEMA NO. 3895PRENYL THIOACETATE [FHFI]DTXSID80186710ETHANETHIOIC ACID, S-(3-METHYL-2-BUTEN-1-YL) ESTERACETIC ACID, THIO-, S-(3-METHYL-2-BUTENYL) ESTERRefChem:868482
Show more names
PRENYLTHIOACETATEThioacetic acid S-(3-methyl-2-butenyl) ester3-Methyl-2-buten-1-yl Thiolacetate (3-Methyl-2-buten-1-thiol precursor)
DTXCID20109201639-094-9S-(3-methylbut-2-en-1-yl) ethanethioateS-(3-methylbut-2-enyl) ethanethioate3-METHYL-2-BUTEN-1-YL THIOLACETATEUNII-8UI6K2036LS-(3-Methyl-2-butenyl) ethanethioate3-Methyl-2-buten-1-yl Thiolacetate(3-Methyl-2-buten-1-thiol precursor)
Database identifiers
- CAS
33049-93-3- PubChem CID
- 3084571
- DTXSID
DTXSID80186710- ChEBI
CHEBI:173381- UNII
- 8UI6K2036L
- EC Number
- 639-094-9
- Nikkaji
- J390.558F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.964-0.969
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in ethanol, triacetin and heptane
(in ethanol)
Boiling Point
67.00 to 68.00 °C. @ 760.00 mm Hg
67-68 °C
Refractive Index1.492-1.497
Physical Descriptionclear colourless liquid
Physicochemical properties
- FEMA
- 3895 · 3895 | PRENYL THIOACETATE
- FLAVIS Number
- 12.195 · 12.195 | S-Prenyl thioacetate
- storage temp.
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
This chemical does not meet GHS hazard criteria for 89.6% (103 of 115) of all reports.
Warning
H226 (10.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationEthanethioic acid, S-(3-methyl-2-butenyl) ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (10.4%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
UsesA precursor to 3-Methyl-2-butenyl-1-thiol 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
UsesA precursor to 3-Methyl-2-butenyl-1-thiol which is very unstable. We will provide a detailed procedure for the preparation of the thiol from the thiolacetate with spectral data upon request.
Additional notes
DefinitionChEBI: S-(3-Methyl-2-butenyl) ethanethioate is a thiocarboxylic ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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