chempirical

Sodium dehydroacetate

C8H7NaO4CAS 4418-26-2190.13 g/mol

Open in Covalent MOL file
OC−OOONa+
Ketone

Properties

Molecular formula
C8H7NaO4
Molar mass
190.13 g/mol
Exact mass
190.0242 Da
Water solubility
soluble
logP
-2.77Crippen estimate
Polar surface area
64.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 607-164-00-8), via PubChem.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
4418-26-2
SMILES
CC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+]
InChIKey
YIOCQGHBBNGBND-UHFFFAOYSA-N
InChI
InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium (1:1)
  • 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium
  • 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, δ-lactone, sodium deriv.
  • Dehydroacetic acid, sodium deriv.
  • Dehydroacetic acid sodium salt
  • DHA-S
  • DHA-sodium
  • DHN
  • Harven
  • Prevan
  • New side S 01
  • 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt
  • TRIstat SDHA

Work with Sodium dehydroacetate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Acetyl-5-methylfuran1193-79-933 % similar 3-Acetyl-2,5-dimethylfuran10599-70-932 % similar 2,6-Dimethyl-γ-pyrone1004-36-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia