3-Oxopropyl acetate

Substructure search Find similar structures

Basic information

CAS: 18545-28-3
Standard SMILES: CC(=O)OCCC=O
InChIKey: PRSPLAWXBFRHKV-UHFFFAOYSA-N
Molecular formula: C5H8O3
Average molar mass: 116.11 g/mol
Monoisotopic mass: 116.04734412

Names & identifiers

Preferred name: 3-Oxopropyl acetate
IUPAC: 3-oxopropyl acetate
English name: 3-oxopropyl acetate
Molecular formula: C5H8O3
Molecular weight: 116.12

Names & synonyms

3-Oxopropyl acetate18545-28-3EINECS 242-416-7acetic acid 3-oxo-propyl esterSCHEMBL1882084SCHEMBL4667627DTXSID90171778MFCD20527982SY457391DB-366577NS000260803-Acetoxypropanal

Show more names

3-(Acetyloxy)propanalPropanal,3-(acetyloxy)-3-AcetoxypropionaldehydePRSPLAWXBFRHKV-UHFFFAOYSA-NAcetic acid 3-oxopropyl esterAcetic acid 2-formylethyl ester

Database identifiers

CAS: 18545-28-3
PubChem CID: 87700
DTXSID: DTXSID90171778
EC Number: 242-416-7
Nikkaji: J222.239F

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 87.7

Chemistry & industry

Upstream & downstream products

Downstream products

1,1,3-Trimethoxypropane

Related reactions

2 records

New reaction record

HRID 601498As reactantuspto-grants-2011_03

HRID 1233731As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

Loading…