Allyl 2-oxocyclohexanecarboxylate
Basic information
- CAS
5453-93-0- Standard SMILES
C=CCOC(=O)C1CCCCC1=O- InChIKey
MDTZVBVAVFIMBP-UHFFFAOYSA-N- Molecular formula
- C10H14O3
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.0942943
Names & identifiers
- Preferred name
- Allyl 2-oxocyclohexanecarboxylate
- IUPAC
- prop-2-enyl 2-oxocyclohexane-1-carboxylate
- English name
- Allyl 2-Oxocyclohexanecarboxylate
- Molecular formula
- C10H14O3
- Molecular weight
- 182.22
Names & synonyms
allyl 2-oxocyclohexanecarboxylate5453-93-0MFCD31619526Allyl 2-oxocyclohexane-1-carboxylateprop-2-enyl 2-oxocyclohexane-1-carboxylateallyl2-oxocyclohexanecarboxylateNSC18912SCHEMBL6475425AC2195NSC-18912AKOS037649612CS-12773
Show more names
SY224714DB-186701CS-0139111F619113Cyclohexanecarboxylic acid, 2-oxo-, 2-propen-1-yl ester
Database identifiers
- CAS
5453-93-0- PubChem CID
- 227356
- Nikkaji
- J2.756.543C
Properties
Computed structural properties
- XLogP
- 1.7
- 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
- 220
Physicochemical properties
- Boiling point
- 140 °C · 140 °C(Press: 0.1 Torr)
- Density
- 1.08 · 1.080±0.06 g/cm3(Predicted)
- pka
- 11.89 · 11.89±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
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Compound notes
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