2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerate
Basic information
- CAS
68084-07-1- Standard SMILES
CC1=C(OC(=O)CC(C)C)C(=O)CC1- InChIKey
BMRCKURWGZUABP-UHFFFAOYSA-N- Molecular formula
- C11H16O3
- Average molar mass
- 196.24 g/mol
- Monoisotopic mass
- 196.10994437
Overview
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Names & identifiers
- Preferred name
- 2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerate
- IUPAC
- (2-methyl-5-oxocyclopenten-1-yl) 3-methylbutanoate
- English name
- 2-methyl-5-oxo-1-cyclopenten-1-yl isovalerate
- Molecular formula
- C11H16O3
- Molecular weight
- 196.24
Names & synonyms
Cyclotene isovalerate2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerateUNII-6TPI33095Q6TPI33095QEINECS 268-419-3DTXSID3071068Butanoic acid, 3-methyl-, 2-methyl-5-oxo-1-cyclopenten-1-yl esterISOVALERIC ACID, 2-METHYL-5-OXO-1-CYCLOPENTEN-1-YL ESTERRefChem:88186DTXCID4045501268-419-368084-07-1
Show more names
3-Methylbutyric acid 2-methyl-5-oxo-1-cyclopenten-1-yl ester
(2-methyl-5-oxocyclopenten-1-yl) 3-methylbutanoate2-METHYL-5-OXOCYCLOPENT-1-EN-1-YL 3-METHYLBUTANOATEBMRCKURWGZUABP-UHFFFAOYSA-NAKOS006271422NS00036397Q27265512
Database identifiers
- CAS
68084-07-1- PubChem CID
- 106532
- DTXSID
DTXSID3071068- UNII
- 6TPI33095Q
- EC Number
- 268-419-3
- Nikkaji
- J289.026G
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
- 14
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 94 · 94-97 °C(Press: 0.4 Torr)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- LogP
- 1.483 · 1.483 (est)
- FDA UNII
- 6 TPI33095Q · 6TPI33095Q
- EPA Substance Registry System
- 2 · 2-Methyl-5-oxo-1-cyclopenten-1-yl isovalerate (68084-07-1)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3-methyl-, 2-methyl-5-oxo-1-cyclopenten-1-yl ester: INACTIVE
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Related reactions
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Compound notes
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