Ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
Basic information
- CAS
60263-06-1- Standard SMILES
CCOC(=O)CC1(O)C=CC(=O)C=C1- InChIKey
PCTPJULDTWCNKF-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- Ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
- IUPAC
- ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
- English name
- Ethyl (1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
60263-06-1ethyl(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetateEthyl (1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetateethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetateJP-2jacaranone ethyl esterNSC6583982,5-Cyclohexadiene-1-acetic acid, 1-hydroxy-4-oxo-, ethyl esterNSC289072CHEMBL486395orb1682611SCHEMBL10249875
Show more names
NSC 6583985-dien-1-yl)acetateEthyl (1-hydroxy-4-oxo cyclohexa-2
DTXSID40209015PCTPJULDTWCNKF-UHFFFAOYSA-NTN4015AKOS022184842FS-8859NSC 289072NSC-289072NSC-658398
Database identifiers
- CAS
60263-06-1- PubChem CID
- 100323
- DTXSID
DTXSID40209015- ChEMBL
CHEMBL486395- Nikkaji
- J721.869I
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Boiling point
- 338.6 · 338.6±42.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 11.41 · 11.41±0.20(Predicted)
- Comptox DTXSID
- 40209015 · DTXSID40209015
Related reactions
5 records
Compound notes
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