Basic information
- CAS
27872-59-9- Standard SMILES
CC(=O)OC/C=C(/C)CCC=O- InChIKey
RGAIVGKJOJFCTG-YVMONPNESA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.0942943
Names & identifiers
- Preferred name
- [(Z)-3-methyl-6-oxohex-2-enyl] acetate
- IUPAC
- [(Z)-3-methyl-6-oxohex-2-enyl] acetate
Names & synonyms
[(Z)-3-methyl-6-oxohex-2-enyl] acetate27872-59-9(Z)-Acetic acid 3-methyl-6-oxo-hex-2-enyl ester
Database identifiers
- CAS
27872-59-9- PubChem CID
- 5773766
- EC Number
- 105-321-0
- Nikkaji
- J1.251.401H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 182
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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