4,6-Dimethylcoumalin
Properties
- Molecular formula
- C7H8O2
- Molar mass
- 124.14 g/mol
- Exact mass
- 124.0524 Da
- Melting point
- 51.5 °C
- Boiling point
- 245 °C
- logP
- 1.26Crippen estimate
- Polar surface area
- 30.2 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
Aggregated from 149 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501
Identifiers
CAS number
675-09-2SMILES
Cc1cc(C)oc(=O)c1InChIKey
IXYLIUKQQQXXON-UHFFFAOYSA-NInChI
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
10 names
- Mesitene lactone
- 2H-Pyran-2-one, 4,6-dimethyl-
- Sorbic acid, 5-hydroxy-3-methyl-, δ-lactone
- 4,6-Dimethyl-2H-pyran-2-one
- 4,6-Dimethyl-α-pyrone
- 2,4-Dimethyl-α-pyrone
- 4,6-Dimethyl-2-pyrone
- 4,6-Dimethyl-2-pyranone
- NSC 402790
- 4,6-Dimethylpyran-2-one
Reactions
Work with 4,6-Dimethylcoumalin
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
Triacetic acid lactone675-10-557 % similar
7-Methylcoumarin2445-83-239 % similar
6-Methylcoumarin92-48-838 % similar
4-Hydroxy-6-methylcoumarin13252-83-038 % similar
Mesitylene108-67-836 % similar
4-Methylcoumarin607-71-634 % similar
4-Methylesculetin529-84-032 % similar
2,5-Dimethyl-3-furanthiol55764-23-332 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds