Ethyl 5,5-dimethyl-3-oxohexanoate
Basic information
- CAS
5435-91-6- Standard SMILES
CCOC(=O)CC(=O)CC(C)(C)C- InChIKey
PVBDWJORUZWRDN-UHFFFAOYSA-N- Molecular formula
- C10H18O3
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.12559443
Names & identifiers
- Preferred name
- Ethyl 5,5-dimethyl-3-oxohexanoate
- IUPAC
- ethyl 5,5-dimethyl-3-oxohexanoate
- English name
- 5,5-DIMETHYL-3-OXO-HEXANOIC ACID ETHYL ESTER
- Molecular formula
- C10H18O3
- Molecular weight
- 186.25
Names & synonyms
ethyl 5,5-dimethyl-3-oxohexanoate5435-91-65,5-DIMETHYL-3-OXO-HEXANOIC ACID ETHYL ESTERHexanoic acid, 5,5-dimethyl-3-oxo-, ethyl esterMFCD038444345,5-dimethyl-3-oxohexanoic acid ethyl esterNSC21378SCHEMBL21299DTXSID60281353ethyl5,5-dimethyl-3-oxohexanoateethyl 3-oxo-5,5-dimethylhexanoateAB1431
Show more names
3-keto-5,5-dimethyl-hexanoic acid ethyl ester5,5-dimethyl-3-oxo-hexanoic acid ethyl ester, >=95%
ethyl 5,5-dimethyl-3-oxo-hexanoateNSC-21378AKOS013204202SB37601AS-44577SY240386Ethyl 5,5-dimethyl-3-oxohexanoate, 97%CS-0122093
Database identifiers
- CAS
5435-91-6- PubChem CID
- 228441
- DTXSID
DTXSID60281353- Nikkaji
- J99.528B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- storage temp.
- Store at room temperature
- Appearance
- Colorless to light yellow Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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Related reactions
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Compound notes
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