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Diisobutyl Carbonate
CAS: 539-92-4 | C9H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
539-92-4
Molecular Formula:
C9H18O3
Molecular Mass:
174.24 g/mol
Names and Synonyms:
Diisobutyl Carbonate
Carbonic acid, bis(2-methylpropyl) ester
Carbonic acid, diisobutyl ester
Isobutyl carbonate
Diisobutyl carbonate
NSC 4009
Identifiers:
SMILES:
CC(C)COC(=O)OCC(C)C
InChI:
InChI=1S/C9H18O3/c1-7(2)5-11-9(10)12-6-8(3)4/h7-8H,5-6H2,1-4H3
Key Properties
Boiling Point
190 °C
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.23999999999998 g/mol | RDKit | |
| 174.125594436 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9130 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O3/c1-7(2)5-11-9(10)12-6-8(3)4/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXXXZMDJQLPQPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diisobutyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.451600000000001 | RDKit |
| Molar Refractivity | 46.97600000000003 | RDKit |
