Basic information
- CAS
94293-57-9- Standard SMILES
CC(=S)OC(C)(C)[C@@H]1CCC(C)CC1=O- InChIKey
ICHFAYSVCHABJK-LHIURRSHSA-N- Molecular formula
- C12H20O2S
- Average molar mass
- 228.35 g/mol
- Monoisotopic mass
- 228.11840105
Names & identifiers
- Preferred name
- S-[1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioate
- IUPAC
- O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
Names & synonyms
S-(1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ethanethioateEthanethioic acid, S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) esterS-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioateEthanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] esterRefChem:884100UNII-6769OB3Z4XSCHEMBL3505832O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioateNS00122162
Database identifiers
- CAS
94293-57-9- PubChem CID
- 175606
- EC Number
- 304-949-4
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 271
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 10.4% (12 of 115) of reports.
Warning
H315 (89.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester
Hazard Classes and CategoriesSkin Irrit. 2 (89.6%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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