Basic information
- CAS
53053-51-3- Standard SMILES
COC(=O)CCCSC- InChIKey
HQDLZISNHUMXEA-UHFFFAOYSA-N- Molecular formula
- C6H12O2S
- Average molar mass
- 148.23 g/mol
- Monoisotopic mass
- 148.05580079
Overview
Methyl 4-(methylthio)butyrate is a fatty acid methyl ester.
Names & identifiers
- Preferred name
- Methyl 4-(methylthio)butyrate
- IUPAC
- methyl 4-methylsulfanylbutanoate
- English name
- METHYL 4-(METHYLTHIO)BUTYRATE
- Molecular formula
- C6H12O2S
- Molecular weight
- 148.22
Names & synonyms
Methyl 4-(methylthio)butyrateMethyl 4-(methylthio)butanoateMethyl 4-(methylsulfanyl)butanoateButanoic acid, 4-(methylthio)-, methyl esterFEMA No. 3412methyl 4-(methyl thio) butyrateMethyl gamma-(methylthio)butyrateUNII-36I1Z35638EINECS 258-328-7Methyl gamma-(methylmercapto)butyrate36I1Z35638DTXSID00201095
Show more names
FEMA 3412methyl 4-methylsulfanylbutanoateMETHYL 4-(METHYLTHIO)BUTYRATE PURE4-(methylthio)-butanoicacimethylester4-(Methylthio)butanoic acid methyl esterMETHYL 4-(METHYLTHIO)BUTYRATE 10% SOLUTION IN TRIACETIN
METHYL .GAMMA.-(METHYLTHIO)BUTYRATEMETHYL 4-(METHYLTHIO)BUTYRATE [FHFI]METHYL .GAMMA.-(METHYLMERCAPTO)BUTYRATERefChem:157573DTXCID00123586258-328-7HQDLZISNHUMXEA-UHFFFAOYSA-N53053-51-3
Database identifiers
- CAS
53053-51-3
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.953-0.957
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point
110.00 °C. @ 20.00 mm Hg
52 °C (3 mm Hg); 110 °C (20 mm Hg)
Refractive Index1.467-1.477
Physical Descriptioncolourless liquid with sweet, cheesy odour in dilute solution
Physicochemical properties
- Boiling point
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 1.1% (1 of 93) of reports.
Warning
H315 (98.9%): 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 93 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 4-(methylthio)-, methyl ester
Butanoic acid, 4-(methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98.9%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReported found in pineapple.
UsesMethyl 4-(methylthio)butanoate is one of the sulfur-containing constituents found in pineapple.
Suppliers26 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…