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Molecule
Diisobutyl Carbonate
CAS: 539-92-4 · C9H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 539-92-4
- Molecular Formula
- C9H18O3
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
539-92-4
SMILES
CC(C)COC(=O)OCC(C)C
InChI Key
UXXXZMDJQLPQPH-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O3/c1-7(2)5-11-9(10)12-6-8(3)4/h7-8H,5-6H2,1-4H3
Names and Synonyms
- Diisobutyl Carbonate Synonym
- Carbonic acid, bis(2-methylpropyl) ester Synonym
- Carbonic acid, diisobutyl ester Synonym
- Isobutyl carbonate Synonym
- Diisobutyl carbonate Synonym
- NSC 4009 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.23999999999998 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9130 g/cm3 @ 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 |
| 2.4516 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 46.97600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 174.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.24 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O3.
