2-Hydroxy-3,5-dimethyl-2-cyclopenten-1-one
Basic information
- CAS
21834-98-0- Standard SMILES
CC1=C(O)C(=O)C(C)C1- InChIKey
RLEJFFGSMZQXJX-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
Names & identifiers
- Preferred name
- 2-Hydroxy-3,5-dimethyl-2-cyclopenten-1-one
- IUPAC
- 2-hydroxy-3,5-dimethylcyclopent-2-en-1-one
- English name
- FEMA 3269
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
2-Hydroxy-3,5-dimethylcyclopent-2-en-1-one21834-98-02-Hydroxy-3,5-dimethyl-2-cyclopenten-1-oneDTXSID50944440RefChem:1063336DTXCID501161800244-603-9EINECS 244-603-9SCHEMBL4431003,5-dimethylcyclopent-2-en-2-oloneNS000507612-Hydroxy-3,5-dimethyl-2-cyclopenten-1-one #
Show more names
CORONOLFEMA 32693,5-DIMETHYL-1,2-CYCLOPENTADIONE3,5-DIMETHYL-1,2-CYCLOPENTANEDIONE 97%3,5-Dimethyl-2-hydroxy-2-cyclopenten-1-one2-Cyclopenten-1-one, 2-hydroxy-3,5-dimethyl-3,5-DIMETHYL-2-HYDROXY-2-CYCLOPENTENYL-1-ONE
Database identifiers
- CAS
21834-98-0- PubChem CID
- 89538
- DTXSID
DTXSID50944440- EC Number
- 244-603-9
- Nikkaji
- J225.450F
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 87 · 87-95 °C(lit.)
- Boiling point
- 194.28 °C · 194.28°C (rough estimate)
- Density
- 1.0579 · 1.0579 (rough estimate)
- refractive index
- 1.469 · 1.4690 (estimate)
- storage temp.
- 0 · 0-6°C
- pka
- 9.22 · 9.22±0.40(Predicted)
- LogP
- 0.106 · 0.106 (est)
- FDA UNII
- 18 V4XD6W · DV18V4XD6W
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
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
- wgk
- 3
- safety_code
- 24/25
Suppliers
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Related reactions
3 records
Compound notes
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