chempirical

2,2,6-Trimethyl-4H-1,3-dioxin-4-one

C7H10O3CAS 5394-63-8142.15 g/mol

Open in Covalent MOL file
OOO
AcetalAlkeneEsterEtherLactone

Properties

Molecular formula
C7H10O3
Molar mass
142.15 g/mol
Exact mass
142.0630 Da
Density
1.0879 g/mL (at 20 °C)
Melting point
12–13 °C
Boiling point
65–67 °C (at 2 Torr)
logP
1.20Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
5394-63-8
SMILES
CC1=CC(=O)OC(C)(C)O1
InChIKey
XFRBXZCBOYNMJP-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • 4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-
  • m-Dioxin-4-one, 2,2,6-trimethyl-
  • Crotonic acid, 3-(1-hydroxy-1-methylethoxy)-, δ-lactone
  • 2,2,6-Trimethyl-1,3-dioxin-4-one
  • NSC 2391
  • 2,2,6-Trimethyl-2,4-dihydro-1,3-dioxin-4-one

Work with 2,2,6-Trimethyl-4H-1,3-dioxin-4-one

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

Methyl 3-[(trimethylsilyl)oxy]-2-butenoate62269-44-736 % similar 2,2,5-Trimethyl-1,3-dioxane-4,6-dione3709-18-034 % similar 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione5617-70-934 % similar 5,6,7,7A-Tetrahydro-4,4,7A-trimethyl-2(4H)-benzofuranone15356-74-833 % similar tert-Butyl acrylate1663-39-433 % similar Dihydroactinidiolide17092-92-133 % similar Mevinphos7786-34-733 % similar 2,5-Dimethyl-3(2H)furanone14400-67-032 % similar

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

Same formula

Methyl 2-oxocyclopentanecarboxylate10472-24-9 Glycidyl methacrylate106-91-2 Allyl acetoacetate1118-84-9 4-(Acetyloxy)-2-methyl-2-butenal14918-80-0 Ethyl 3-oxopent-4-enoate22418-80-0 5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone27538-09-6 Homofuraneol27538-10-9 2,2-Dimethylglutaric anhydride2938-48-9

Elsewhere

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