2-Hydroxy-3,4-dimethyl-2-cyclopenten-1-one
Basic information
- CAS
21835-00-7- Standard SMILES
CC1=C(O)C(=O)CC1C- InChIKey
GXUQPCUHTNAVRJ-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Hydroxy-3,4-dimethyl-2-cyclopenten-1-one
- IUPAC
- 2-hydroxy-3,4-dimethylcyclopent-2-en-1-one
- English name
- 2-Hydroxy-3,4-dimethyl-2-cyclopenten-1-one
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
21835-00-72-Hydroxy-3,4-dimethyl-2-cyclopenten-1-one2-Hydroxy-3,4-dimethylcyclopent-2-en-1-one2-Cyclopenten-1-one, 2-hydroxy-3,4-dimethyl-DTXSID5051864RefChem:473101DTXCID8030423244-604-42-hydroxy-3,4-dimethylcyclopent-2-enone3,4-Dimethyl-2-hydroxycyclopent-2-en-1-one2-hydroxy-3,4-dimethyl-cyclopent-2-en-1-oneMFCD08282774
Show more names
EINECS 244-604-4hydroxydimethyl cyclopentenoneSCHEMBL3891520AKOS0062896073,4-Dimethyl-2-hydroxy-2-cyclopentenoneDB-2700343,4-Dimethyl-2-hydroxy-2-cyclopenten-1-onCS-0336397
Database identifiers
- CAS
21835-00-7- PubChem CID
- 89539
- DTXSID
DTXSID5051864- EC Number
- 244-604-4
- Nikkaji
- J225.451D
Properties
Computed structural properties
- XLogP
- 0.6
- 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
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Cyclopenten-1-one, 2-hydroxy-3,4-dimethyl-) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 245.8 · 245.8±40.0 °C(Predicted)
- Density
- 1.131 · 1.131±0.06 g/cm3(Predicted)
- pka
- 9.22 · 9.22±0.40(Predicted)
- Odor
- caramellic
- Odor Type
- caramellic
- LogP
- 0.106 · 0.106 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 50 AIF51OCI · 50AIF51OCI
- EPA Substance Registry System
- 2 · 2-Cyclopenten-1-one, 2-hydroxy-3,4-dimethyl- (21835-00-7)
- TSCA
- TSCA listed
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: 2-Cyclopenten-1-one, 2-hydroxy-3,4-dimethyl-
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Cyclopenten-1-one, 2-hydroxy-3,4-dimethyl-: ACTIVE
Related reactions
2 records
Compound notes
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