Dehydroacetic acid
Properties
- Molecular formula
- C8H8O4
- Molar mass
- 168.15 g/mol
- Exact mass
- 168.0423 Da
- Melting point
- 109 °C
- Boiling point
- 269.9 °C
- Flash point
- 157 °C (open cup)
- logP
- 0.22Crippen estimate
- Polar surface area
- 60.4 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowedAcute toxicity, oral
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
520-45-6SMILES
CC(=O)C1C(=O)C=C(C)OC1=OInChIKey
PGRHXDWITVMQBC-UHFFFAOYSA-NInChI
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
16 names · show all
- 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-
- 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione
- Acetic acid, dehydro-
- DHAA
- DHS
- 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, δ-lactone
- 3-Acetyl-6-methyldihydropyrandione-2,4
- Dehydracetic acid
- 3-Acetyl-6-methylpyran-2,4(3H)-dione
- 3-Acetyl-6-methyl-1-oxacyclohex-5-ene-2,4-dione
- Biocide 470F
- NSC 8770
- Geogard 111A
- 3-Acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione
- 3-Acetyl-6-methyl-pyran-2,4-dione
- 3-Acetyl-6-methylpyran-2,4-dione
Reactions
Work with Dehydroacetic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Methyl 2-acetyl-3-oxobutanoate4619-66-342 % similar
2,5-Dimethyl-3(2H)furanone14400-67-040 % similar
Methyl 2-chloroacetoacetate4755-81-132 % similar
2-Acetylbutyrolactone517-23-732 % similar
Tetrahydrocyclobuta[1,2-C:3,4-C′]difuran-1,3,4,6-tetrone4415-87-630 % similar
Ethyl 2-methylacetoacetate609-14-330 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds