3-(1-Hydroxyethylidene)pentane-2,4-dione

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Basic information

CAS: 1704-16-1
Standard SMILES: CC(=O)C(C(C)=O)=C(C)O
InChIKey: IZKUHUPRYVVSHM-UHFFFAOYSA-N
Molecular formula: C7H10O3
Average molar mass: 142.15 g/mol
Monoisotopic mass: 142.06299418

Names & identifiers

Preferred name: 3-(1-Hydroxyethylidene)pentane-2,4-dione
IUPAC: 3-(1-hydroxyethylidene)pentane-2,4-dione

Names & synonyms

3-(1-hydroxyethylidene)pentane-2,4-dione1704-16-1Triacetylmethane, 97%3-(1-Hydroxyethylidene)-2,4-pentanedione2,4-Pentanedione, 3-(1-hydroxyethylidene)-SCHEMBL12047287DTXSID80337225InChI=1/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h8H,1-3H

Database identifiers

CAS: 1704-16-1
PubChem CID: 540284
DTXSID: DTXSID80337225
Nikkaji: J957.060H

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 185

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Compound notes

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