Mono-tert-butyl malonate

C₇H₁₂O₄CAS 40052-13-9160.17 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₇H₁₂O₄
Molar mass: 160.17 g/mol
Exact mass: 160.0736 Da
Melting point: 19–20 °C
Boiling point: 90 °C (at 2 Torr)
logP: 0.80Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage82.7% of notifiers
H315 Causes skin irritation17.3% of notifiers
H319 Causes serious eye irritation15.4% of notifiers
H330 Fatal if inhaled82.7% of notifiers
H335 May cause respiratory irritation15.4% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

40052-13-9

SMILES

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

InChIKey

NGGGZUAEOKRHMA-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)

Weigh it out

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

Names and synonyms

9 names

Propanedioic acid, 1-(1,1-dimethylethyl) ester
Propanedioic acid, mono(1,1-dimethylethyl) ester
tert-Butyl hydrogen malonate
Malonic acid tert-butyl monoester
Malonic acid mono-tert-butyl ester
2-(tert-Butoxycarbonyl)acetic acid
3-tert-Butoxy-3-oxopropanoic acid
3-tert-Butoxy-3-oxopropionic acid
3-[(2-Methylpropan-2-yl)oxy]-3-oxopropanoic acid

Work with Mono-tert-butyl malonate

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

Mono-tert-butyl succinate15026-17-269 % similar 1,3-Bis(1,1-dimethylethyl) propanedioate541-16-268 % similar 20-(tert-Butoxy)-20-oxoicosanoic acid683239-16-963 % similar 18-(tert-Butoxy)-18-oxooctadecanoic acid843666-40-063 % similar 15-(tert-Butoxy)-15-oxopentadecanoic acid905302-42-363 % similar Tri-tert-butyl 1 4 7 10-tetraazacyclodod137076-54-159 % similar tert-Butyl acetoacetate1694-31-157 % similar 1-(1,1-Dimethylethyl) 3-methyl propanedioate42726-73-857 % similar

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

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 Dimethyl (R)-(+)-methylsuccinate22644-27-5 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook