2,2,5-Trimethyl-1,3-dioxane-4,6-dione

C7H10O4CAS 3709-18-0158.15 g/mol

Open in Covalent MOL file
OOOO
AcetalEsterLactone

Properties

Molecular formula
C7H10O4
Molar mass
158.15 g/mol
Exact mass
158.0579 Da
Melting point
114–115 °C
logP
0.46Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3709-18-0
SMILES
CC1C(=O)OC(C)(C)OC1=O
InChIKey
KJMCAXYHYPDRAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • 1,3-Dioxane-4,6-dione, 2,2,5-trimethyl-
  • Malonic acid, methyl-, cyclic isopropylidene ester
  • Malonic acid, methyl-, monoisopropylidene cyclic ester
  • 2,2,5-Trimethyl-m-dioxane-4,6-dione
  • Methyl Meldrum's acid
  • 2,2,5-Trimethyl-1,3-dioxan-4,6-dione
  • NSC 233870

Work with 2,2,5-Trimethyl-1,3-dioxane-4,6-dione

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

Dimethyl methylmalonate609-02-948 % similar Diethyl methylmalonate609-08-543 % similar 2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione61857-83-842 % similar Meldrum's acid2033-24-141 % similar 4,5-Dimethyl (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate37031-29-140 % similar 4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate37031-30-440 % similar Isobutyric anhydride97-72-340 % similar 1,1-Dimethylethyl 2-bromopropanoate39149-80-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-1,2-Cyclopentanedicarboxylic acid1461-97-8 1,3-Cyclopentanedicarboxylic acid4056-78-4 Methyl 2-acetyl-3-oxobutanoate4619-66-3 Succinylacetone51568-18-4 Ethyl 2,4-dioxovalerate615-79-2 Dimethyl itaconate617-52-7 Dimethyl 1,1-cyclopropanedicarboxylate6914-71-2 Allylidene diacetate869-29-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook