Basic information
- CAS
938063-63-9- Standard SMILES
CCC(C)(C)C(=O)SCCC(=O)OC- InChIKey
OSAXTZWRAGDRFI-UHFFFAOYSA-N- Molecular formula
- C10H18O3S
- Average molar mass
- 218.32 g/mol
- Monoisotopic mass
- 218.09766544
Names & identifiers
- Preferred name
- Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate
- IUPAC
- methyl 3-(2,2-dimethylbutanoylsulfanyl)propanoate
- English name
- 3-[(2,2-Dimethyl-1-oxobutyl)thio]propanoic acid methyl ester
- Molecular formula
- C10H18O3S
- Molecular weight
- 218.31
Names & synonyms
Methyl 3-((2,2-dimethylbutanoyl)thio)propanoateMethyl 3-[(2,2-dimethylbutanoyl)thio]propanoateMethyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoateMethyl 3-((2,2-dimethyl-1-oxobutyl)thio)propanoateRefChem:814706620-518-6938063-63-9methyl 3-(2,2-dimethylbutanoylthio)propanoatemethyl 3-(2,2-dimethylbutanoylsulfanyl)propanoateMFCD22200648DMB-S-MMP3-[(2,2-Dimethyl-1-oxobutyl)thio]propanoic acid methyl ester
Show more names
butanoyLMethyl 3-(23-((2,2-dimethyL)thio)propanoate2-diMethylbutanoylthio)propanoateDimethylbutyryl-S-Methyl MercaptopropionateAlphatwo Methylisobutyryl-S-Methyl propionateα-Dimethylbutyryl-S-methyl mercaptopropionate
METHYL 3-[(2,2-DIMETHYLBUTANOYL)SULFANYL]PROPANOATEEC 620-518-6SCHEMBL1665086OSAXTZWRAGDRFI-UHFFFAOYSA-NDTXSID4012280033-((2,2-Dimethyl-1-oxobutyl)thio)-propanoic acid methyl esterAKOS024462403DS-8009
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 281 ℃ · 281℃
- Density
- 1.048 · 1.048
- vapor pressure
- 0.495 Pa · 0.495Pa at 25℃
- Flash point
- 119 ℃ · 119℃
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- InChI
- InChI=1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3
- InChIKey
- OSAXTZWRAGDRFI-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CCSC(=O)C(C)(C)CC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 08-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13459
Hazard Classes and CategoriesAcute Tox. 4 (80%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses3-[(2,2-Dimethyl-1-oxobutyl)thio]propanoic acid methyl esteri belongs to the class of fatty acyl thioesters，it used as reagent in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers80 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Related reactions
6 records
Compound notes
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