Basic information
- CAS
23747-45-7- Standard SMILES
CSC(=O)CC(C)C- InChIKey
MPLWTJZAFOVXKP-UHFFFAOYSA-N- Molecular formula
- C6H12OS
- Average molar mass
- 132.23 g/mol
- Monoisotopic mass
- 132.06088618
Overview
S-Methyl 3-methylthiobutyrate is a thiocarboxylic ester.
Names & identifiers
- Preferred name
- S-methyl 3-methylbutanethioate
- IUPAC
- S-methyl 3-methylbutanethioate
- English name
- S-Methyl isovalerate
- Molecular formula
- C6H12OS
- Molecular weight
- 132.22
Names & synonyms
S-Methyl 3-methylbutanethioate23747-45-7s-methyl thioisovalerateButanethioic acid, 3-methyl-, S-methyl esterMethanethiol isovalerateS-Methyl 3-methylthiobutyrateUNII-UB23WZ59H0UB23WZ59H0EINECS 245-863-6METHYLTHIOL ISOVALERATEDTXSID3066928FEMA NO. 3864
Show more names
FEMA 3864Ester of ISOS-METHYLISOVALERATEmethyl thio isovalerateMethyl isopentanethioateS-METHYL ISOPENTANETHIOATE
3-METHYL-1-(METHYLSULFANYL)BUTAN-1-ONES-METHYL 3-METHYLBUTANETHIOATE [FHFI]BUTYRIC ACID, 3-METHYLTHIO-, S-METHYL ESTERRefChem:180678DTXCID4036930245-863-6MPLWTJZAFOVXKP-UHFFFAOYSA-NS-Methyl isovalerate
Database identifiers
- CAS
23747-45-7- PubChem CID
- 90246
- DTXSID
DTXSID3066928- ChEBI
CHEBI:89436- UNII
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78.6
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.935-0.940
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in peanut oil and ethanol
(in ethanol)
Boiling Point
157.00 to 158.00 °C. @ 760.00 mm Hg
157 °C
Refractive Index1.455-1.461
Physical Descriptioncolourless liquid
Physicochemical properties
- Boiling point
- 50 °C · 50 °C(Press: 20 Torr)
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- FEMA
- 3864 · 3864 | S-METHYL 3-METHYLBUTANETHIOATE
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
H226 (100%): 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 1380 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationButanethioic acid, 3-methyl-, S-methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanethioic acid, 3-methyl-, S-methyl ester: ACTIVE
Applications
OccurrenceReported found in cheeses, fish oil and hops.
Upstream & downstream products
Upstream raw materials
Suppliers35 total
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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