Mesitene lactone

C7H8O2CAS 675-09-2124.14 g/mol

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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
Irritant (GHS07)

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
675-09-2
SMILES
Cc1cc(C)oc(=O)c1
InChIKey
IXYLIUKQQQXXON-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.58 (s, 1H), 5.39 (s, 1H), 1.71 (s, 3H), 1.71 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 161.2, 148.5, 139.3, 114.2, 101.8, 17.2, 17.2.
[M + H]+
[M + H]+ Calcd for C7H9O2 125.0597
[M + Na]+
[M + Na]+ Calcd for C7H8NaO2 147.0417
[M − H]−
[M − H]− Calcd for C7H7O2 123.0452
Elemental analysis
Anal. Calcd for C7H8O2: C, 67.73; H, 6.50.

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Names and synonyms

10 names
  • 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
  • 4,6-Dimethylcoumalin

Reactions

Work with Mesitene 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 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 3-Hydroxy-5-methylisoxazole10004-44-132 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dimethyl-γ-pyrone1004-36-0 2-Acetyl-5-methylfuran1193-79-9 3-Methoxyphenol150-19-6 4-Methoxyphenol150-76-5 5-Ethyl-2-furaldehyde23074-10-4 (3aR,6aS)-3,3a,6,6a-tetrahydro-2H-cyclopenta(b)furan-2-one43119-28-4 4-Methylcatechol452-86-8 2,5-Cyclohexadiene-1-carboxylic acid4794-04-1

Elsewhere

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