Basic information
- CAS
67859-58-9- Standard SMILES
CC(CC(=O)OCCS)CC(C)(C)C- InChIKey
HCIZFLGIBDLOLH-UHFFFAOYSA-N- Molecular formula
- C11H22O2S
- Average molar mass
- 218.36 g/mol
- Monoisotopic mass
- 218.13405111
Names & identifiers
- Preferred name
- Hexanoic acid, 3,5,5-trimethyl-, 2-mercaptoethyl ester
- IUPAC
- 2-sulfanylethyl 3,5,5-trimethylhexanoate
- English name
- 2-mercaptoethyl 3,5,5-trimethylhexanoate
- Molecular formula
- C11H22O2S
- Molecular weight
- 218.36
Names & synonyms
2-Mercaptoethyl 3,5,5-trimethylhexanoateEINECS 267-405-4Hexanoic acid, 3,5,5-trimethyl-, 2-mercaptoethyl esterDTXSID80886965RefChem:146213DTXCID601026281267-405-467859-58-92-sulfanylethyl 3,5,5-trimethylhexanoateHCIZFLGIBDLOLH-UHFFFAOYSA-NNS000546963,5,5-Trimethylhexanoic acid 2-mercaptoethyl ester
Database identifiers
- CAS
67859-58-9- PubChem CID
- 106913
- DTXSID
DTXSID80886965- EC Number
- 267-405-4
- Nikkaji
- J287.533K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Mercaptoethyl 3,5,5-trimethylhexanoate (67859-58-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-, 2-mercaptoethyl ester: INACTIVE
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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