chempirical

Triacetic acid lactone

C6H6O3CAS 675-10-5126.11 g/mol

Open in Covalent MOL file
OHOO
Phenol

Properties

Molecular formula
C6H6O3
Molar mass
126.11 g/mol
Exact mass
126.0317 Da
Melting point
185 °C
logP
0.65Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
675-10-5
SMILES
Cc1cc(O)cc(=O)o1
InChIKey
NSYSSMYQPLSPOD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

Weigh it out

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

Names and synonyms

9 names
  • 2H-Pyran-2-one, 4-hydroxy-6-methyl-
  • Sorbic acid, 3,5-dihydroxy-, δ-lactone
  • 4-Hydroxy-6-methyl-2H-pyran-2-one
  • 4-Hydroxy-6-methylpyran-2-one
  • 4-Hydroxy-6-methyl-α-pyrone
  • 4-Hydroxy-6-methyl-2-pyrone
  • 6-Methyl-4-hydroxy-2-pyrone
  • NSC 34625
  • 4-Hydroxy-6-methylpyrone

Work with Triacetic acid lactone

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

Noreugenin1013-69-046 % similar 5,7-Dihydroxy-4-methylcoumarin2107-76-846 % similar 6-Hydroxy-4-methylcoumarin2373-31-143 % similar 4-Methylumbelliferone90-33-543 % similar 2,6-Dimethyl-γ-pyrone1004-36-043 % similar Umbelliferone93-35-637 % similar 4-Hydroxy-6-methylcoumarin13252-83-036 % similar 3,5-Dimethylphenol108-68-936 % similar

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

Same formula

Phloroglucinol108-73-6 Maltol118-71-8 Methyl furan-3-carboxylate13129-23-2 Acrylic anhydride2051-76-5 3-Methylfuran-2-carboxylic acid4412-96-8 3-Oxabicyclo[3.2.0]heptane-2,4-dione4462-96-8 Hydroxyquinol533-73-3 Methyl 2-furoate611-13-2

Elsewhere

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