Diisopropyl malonate

C9H16O4CAS 13195-64-7188.22 g/mol

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Ester

Properties

Molecular formula
C9H16O4
Molar mass
188.22 g/mol
Exact mass
188.1049 Da
Melting point
114 °C
logP
1.28Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
13195-64-7
SMILES
CC(C)OC(=O)CC(=O)OC(C)C
InChIKey
QRVSDVDFJFKYKA-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-6(2)12-8(10)5-9(11)13-7(3)4/h6-7H,5H2,1-4H3

Weigh it out

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

Names and synonyms

6 names
  • Propanedioic acid, 1,3-bis(1-methylethyl) ester
  • Malonic acid, diisopropyl ester
  • Propanedioic acid, bis(1-methylethyl) ester
  • NSC 406716
  • Diisopropyl propanedioic acid
  • 1,3-Bis(propan-2-yl) propanedioate

Work with Diisopropyl 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

Diisopropyl succinate924-88-971 % similar Isopropyl acetoacetate542-08-571 % similar Isopropyl propionate637-78-565 % similar Diisopropyl adipate6938-94-965 % similar Isopropyl chloroacetate105-48-663 % similar Isopropyl bromoacetate29921-57-163 % similar Isopropyl hydroxyacetate623-61-063 % similar Diisopropyl sebacate7491-02-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Azelaic acid123-99-9 1,3-Diethyl 2-ethylpropanedioate133-13-1 Dipropylmalonic acid1636-27-7 Dimethyl pimelate1732-08-7 Dimethyl diethylmalonate27132-23-6 Ethyl 3,3-diethoxy-2-propenoate32002-24-7 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-3 1-Ethyl heptanedioate33018-91-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook