Cyclohexyl acetoacetate
Basic information
- CAS
6947-02-0- Standard SMILES
CC(=O)CC(=O)OC1CCCCC1- InChIKey
GJOSRMAVDXJBCZ-UHFFFAOYSA-N- Molecular formula
- C10H16O3
- Average molar mass
- 184.23 g/mol
- Monoisotopic mass
- 184.10994437
Names & identifiers
- Preferred name
- Cyclohexyl acetoacetate
- IUPAC
- cyclohexyl 3-oxobutanoate
- English name
- cyclohexyl acetoacetate
- Molecular formula
- C10H16O3
- Molecular weight
- 184.23
Names & synonyms
Cyclohexyl 3-oxobutanoateCyclohexyl acetoacetateCyclohexyl acetonacetateACETOACETIC ACID, CYCLOHEXYL ESTERButanoic acid, 3-oxo-, cyclohexyl esterCyclohexylacetonacetateFZ8SGS0N2BEINECS 230-111-1NSC 57391BRN 1950710AI3-06230UNII-FZ8SGS0N2B
Show more names
Acetoacetic acid cyclohexyl ester3-Oxobutyric acid cyclohexyl ester3-Oxobutanoic acid cyclohexyl ester
NSC-57391CYCLOHEXYL 3-OXOBUTYRATEDTXSID302196884-06-00-00050 (Beilstein Handbook Reference)RefChem:129671DTXCID80142179Butanoic acid, 3-oxo-, cyclohexyl ester (9CI)230-111-1
Database identifiers
- CAS
6947-02-0- PubChem CID
- 23376
- DTXSID
DTXSID30219688- UNII
- FZ8SGS0N2B
- EC Number
- 230-111-1
- Nikkaji
- J86.305J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
SpringerMaterials PropertiesViscosity
Physicochemical properties
- Melting point
- 190 · 190-192 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 278.19 °C · 278.19°C (rough estimate)
- Density
- 1.0683 · 1.0683 (rough estimate)
- refractive index
- 1.468 · 1.4680 (estimate)
- pka
- 7.19 · 7.19±0.50(Predicted)
- LogP
- 1.83 · 1.830 (est)
- FDA UNII
- 8 SGS0N2B · FZ8SGS0N2B
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Butanoic acid, 3-oxo-, cyclohexyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
1 records
Compound notes
Loading…