Basic information
- CAS
22094-23-1- Standard SMILES
CC(=O)OC(C)C=O- InChIKey
FXPPNKAYSGWCQG-UHFFFAOYSA-N- Molecular formula
- C5H8O3
- Average molar mass
- 116.11 g/mol
- Monoisotopic mass
- 116.04734412
Overview
2-acetoxypropanal is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.
Names & identifiers
- Preferred name
- 2-(Acetyloxy)propanal
- IUPAC
- 1-oxopropan-2-yl acetate
- English name
- 1-formylethyl acetate
- Molecular formula
- C5H8O3
- Molecular weight
- 116.12
Names & synonyms
22094-23-11-Formylethyl acetate2-(Acetyloxy)propanalRefChem:935382244-775-52-acetoxypropanal1-oxopropan-2-yl acetatealpha-acetoxypropionaldehyde2-acetoxypropionaldehydePropanal, 2-(acetyloxy)-SCHEMBL527578SCHEMBL3123745
Show more names
CHEBI:87544DTXSID50944728EINECS 244-775-5NS00049819Q27159716
Database identifiers
- CAS
22094-23-1- PubChem CID
- 90728
- DTXSID
DTXSID50944728- ChEBI
CHEBI:87544- EC Number
- 244-775-5
- Nikkaji
- J35.898C、J35.899A、J83.136K
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 97.8
Physicochemical properties
- Boiling point
- 50 · 50-62 °C(Press: 30 Torr)
- Density
- 1.034 · 1.034±0.06 g/cm3(Predicted)
- LogP
- -0.126 · -0.126 (est)
Chemistry & industry
Suppliers2 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: An aldehyde that is propanal substituted by an acetoxy group at position 2.
Related reactions
9 records
Compound notes
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