Methyl 3-(benzylthio)-2-methylpropionate
Basic information
- CAS
5331-04-4- Standard SMILES
COC(=O)C(C)CSCc1ccccc1- InChIKey
VIAAAKCYRCELPR-UHFFFAOYSA-N- Molecular formula
- C12H16O2S
- Average molar mass
- 224.32 g/mol
- Monoisotopic mass
- 224.08710092
Names & identifiers
- Preferred name
- Methyl 3-(benzylthio)-2-methylpropionate
- IUPAC
- methyl 3-benzylsulfanyl-2-methylpropanoate
- English name
- methyl 3-benzylsulfanyl-2-methyl-propanoate
- Molecular formula
- C12H16O2S
- Molecular weight
- 224.31924
Names & synonyms
METHYL 3-(BENZYLTHIO)-2-METHYLPROPIONATERefChem:814952666-845-85331-04-4Methyl 3-(benzylthio)-2-methylpropanoatemethyl 3-(benzylsulfanyl)-2-methylpropanoateNSC2236DTXSID80277399NSC-2236AKOS0090298543-(BENZYLTHIO)-2-METHYLPROPIONIC ACID, METHYL ESTERmethyl 3-benzylsulfanyl-2-methyl-propanoate
Database identifiers
- CAS
5331-04-4- PubChem CID
- 220029
- DTXSID
DTXSID80277399- EC Number
- 666-845-8
- Nikkaji
- J1.041.302H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…