Basic information
- CAS
42075-45-6- Standard SMILES
CCC(C)C(=O)SC- InChIKey
IAMIOPHEADLKFT-UHFFFAOYSA-N- Molecular formula
- C6H12OS
- Average molar mass
- 132.23 g/mol
- Monoisotopic mass
- 132.06088618
Names & identifiers
- Preferred name
- S-Methyl 2-methylbutanethioate
- IUPAC
- S-methyl 2-methylbutanethioate
- English name
- S-Methyl 2-methylthiobutyrate
- Molecular formula
- C6H12OS
- Molecular weight
- 132.22
Names & synonyms
S-Methyl 2-methylbutanethioate42075-45-6Methylthio 2-methylbutyrateMethyl 2-methyl(thiobutyrate)S-tropical 2-thiobutyrateUNII-251520LC0CButanethioic acid, 2-methyl-, S-methyl esterEINECS 255-648-9251520LC0CFEMA No. 3708DTXSID90866076METHYLTHIO 2-METHYLBUTYRATE [FHFI]
Show more names
FEMA 3708METHYL (2-METHYL)THIOBUTYRATES-Methyl 2-methylthiobutyrate USP/EP/BP2-METHYL-BUTANETHIOIC ACI S-METHYL ESTER2-Methylbutanethioic acid S-methyl esterBUTANETHIOIC ACID, 2-METHYL, S-METHYL ESTER
RefChem:180676DTXCID90814411(+-)-S-METHYL 2-METHYLBUTANETHIOATES-METHYL 2-METHYLBUTANETHIOATE, (+-)-255-648-9IAMIOPHEADLKFT-UHFFFAOYSA-NS-METHYL 2-METHYLTHIOBUTYRATEBUTANETHIOICACID,2-METHYL,S-METHYLESTER
Database identifiers
- CAS
42075-45-6- PubChem CID
- 65285
- DTXSID
DTXSID90866076- UNII
- 251520LC0C
- EC Number
- 255-648-9
- Nikkaji
- J278.323A
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 80.6
Experimental & physicochemical properties
Density1.028-1.035
Solubility
insoluble in water; soluble in fats and alcohols
(in ethanol)
Boiling Point153 °C
Refractive Index1.456-1.462
Physical Descriptioncolourless liquid
Physicochemical properties
- Boiling point
- 158.1 · 158.1±9.0 °C(Predicted)
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- FLAVIS Number
- 12.086 · 12.086 | S-Methyl 2-methylbutanethioate
- FEMA
- 3708 · 3708 | METHYL 2-METHYLTHIOBUTYRATE
- Odor
- 0.1 % · at 0.10 % in propylene glycol. sulfury sweet cabbage tropical brussel sprouts fruity
- Odor Type
- sulfurous
- JECFA Number
- 486 · 486
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 (99.2%): 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 1376 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Butanethioic acid, 2-methyl-, S-methyl ester
Other Safety InformationIMAP assessments - Butanethioic acid, 2-methyl-, S-methyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported found in hop oil, beer and cheese
Suppliers20 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
南京熙朗化工产品有限公司18936048580 · [email protected]
BOC Sciences[email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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