Basic information
- CAS
37704-28-2- Standard SMILES
CC(=O)C=CC1=C(C)CC(OC(=O)C(C)C)CC1(C)C- InChIKey
IXKTYYQNBZWEFH-UHFFFAOYSA-N- Molecular formula
- C17H26O3
- Average molar mass
- 278.4 g/mol
Names & identifiers
- Preferred name
- [3,5,5-Trimethyl-4-(3-oxobut-1-enyl)cyclohex-3-en-1-yl] 2-methylpropanoate
- IUPAC
- [3,5,5-trimethyl-4-(3-oxobut-1-enyl)cyclohex-3-en-1-yl] 2-methylpropanoate
- English name
- 2-Methylpropanoic acid 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-3-cyclohexen-1-yl ester
- Molecular formula
- C17H26O3
- Molecular weight
- 278.39
Names & synonyms
37704-28-2DB-2820612-METHYLPROPANOIC ACID 3,5,5-TRIMETHYL-4-(3-OXO-1-BUTENYL)-3-CYCLOHEXEN-1-YL ESTERQuiesonePropanoic acid, 2-methyl-, 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-3-cyclohexen-1-yl ester (9CI)
Database identifiers
- CAS
37704-28-2
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Boiling point
- 369.4 · 369.4±35.0 °C(Predicted)
- Density
- 1 · 1.00±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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