Diisopropyl carbonate

C7H14O3CAS 6482-34-4146.19 g/mol

Open in Covalent MOL file
OOO
Carbonate

Properties

Molecular formula
C7H14O3
Molar mass
146.19 g/mol
Exact mass
146.0943 Da
logP
1.96Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
6482-34-4
SMILES
CC(C)OC(=O)OC(C)C
InChIKey
JMPVESVJOFYWTB-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O3/c1-5(2)9-7(8)10-6(3)4/h5-6H,1-4H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.99 (sept, J = 7.0 Hz, 2H), 1.26 (d, J = 7.0 Hz, 12H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 155.6, 72.4, 21.6.
[M + H]+
[M + H]+ Calcd for C7H15O3 147.1016
[M + Na]+
[M + Na]+ Calcd for C7H14NaO3 169.0835
[M − H]−
[M − H]− Calcd for C7H13O3 145.0870
Elemental analysis
Anal. Calcd for C7H14O3: C, 57.51; H, 9.65.

Weigh it out

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

Work with Diisopropyl carbonate

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 peroxydicarbonate105-64-678 % similar 1-Chloroethyl 1-methylethyl carbonate98298-66-968 % similar Chloromethyl 1-methylethyl carbonate35180-01-958 % similar Isopropyl acetate108-21-452 % similar Isopropyl chloroformate108-23-650 % similar Diisopropyl malonate13195-64-750 % similar Diisopropyl azodicarboxylate2446-83-550 % similar Isopropyl isobutyrate617-50-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Glycidaldehyde diethyl acetal13269-77-7 n-Butyl lactate138-22-7 (3,3-Dimethoxycyclobutyl)methanol175021-11-1 3-(tert-Butoxy)propionic acid21150-73-2 Methyl 3-hydroxyhexanoate21188-58-9 2-(Oxan-2-yloxy)ethan-1-ol2162-31-4 Tetrahydrofurfuryl polyethylene glycol31692-85-0 (4S)-(+)-4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane32233-43-5

Elsewhere

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