Basic information
- CAS
4305-26-4- Standard SMILES
CC(=O)CCCCOC(C)=O- InChIKey
MXAYALRYWBJGFI-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Names & identifiers
- Preferred name
- 6-(Acetyloxy)-2-hexanone
- IUPAC
- 5-oxohexyl acetate
- English name
- Acetic acid 5-oxohexyl ester
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
4305-26-46-(ACETYLOXY)-2-HEXANONEDTXSID40195661RefChem:1073715DTXCID801181525-Oxohexyl acetate2-Hexanone, 6-(acetyloxy)-2-Hexanone, 6-hydroxy-, acetateAcetic acid 5-oxohexyl esterNSC1435342-Hexanone, acetate5-Oxohexyl acetate #
Show more names
6-Acetyloxy-2-hexanoneAdipic Acid Impurity 15Valproic Acid Impurity 56
acetic acid 5-oxo-hexyl esterSCHEMBL6128478SCHEMBL27989582MXAYALRYWBJGFI-UHFFFAOYSA-N(3s)-5-methyl-5-oxopentyl acetateNSC 143534NSC-143534DS-013316
Database identifiers
- CAS
4305-26-4- PubChem CID
- 20296
- DTXSID
DTXSID40195661- Nikkaji
- J129.275G
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Boiling point
- 167 · 167-168 °C(Press: 11 Torr)
- Density
- 0.981 · 0.981±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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