1,3-Bis(1,1-dimethylethyl) propanedioate

C₁₁H₂₀O₄CAS 541-16-2216.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₂₀O₄
Molar mass: 216.28 g/mol
Exact mass: 216.1362 Da
Melting point: −6 °C
Boiling point: 101.5–102 °C (at 15 Torr)
logP: 2.06Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H227 Combustible liquid25% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403, P501

Identifiers

CAS number

541-16-2

SMILES

CC(C)(C)OC(=O)CC(=O)OC(C)(C)C

InChIKey

CLPHAYNBNTVRDI-UHFFFAOYSA-N

InChI

InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3

Weigh it out

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

Names and synonyms

8 names

Propanedioic acid, 1,3-bis(1,1-dimethylethyl) ester
Malonic acid, di-tert-butyl ester
Propanedioic acid, bis(1,1-dimethylethyl) ester
Di-tert-butyl malonate
tert-Butyl malonate
Bis(1,1-dimethylethyl) malonate
Di-tert-butyl propanedioate
1,3-Di-tert-butyl propanedioate

Reactions

DI-tert-BUTYL MALONATE (Malonic acid, di-t-butyl ester)product

Work with 1,3-Bis(1,1-dimethylethyl) propanedioate

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

1-(1,1-Dimethylethyl) 3-methyl propanedioate42726-73-878 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-372 % similar tert-Butyl acetoacetate1694-31-171 % similar 3-(tert-Butoxy)-3-oxopropanoic acid40052-13-968 % similar tert-Butyl propionate20487-40-565 % similar Meldrum's acid2033-24-164 % similar tert-Butyl chloroacetate107-59-563 % similar tert-Butyl 2-hydroxyacetate50595-15-863 % similar

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

Same formula

Diethyl isobutylmalonate10203-58-4 1,3-Diethyl 2-butylpropanedioate133-08-4 Dimethyl azelate1732-10-1 Neopentyl glycol diglycidyl ether17557-23-2 Undecanedioic acid1852-04-6 Diethyl pimelate2050-20-6 2,2,6,6-Tetramethylpimelic acid2941-45-9 Butyl butyryllactate7492-70-8

Elsewhere

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