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Dibutyl Carbonate
CAS: 542-52-9 | C9H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-52-9
Molecular Formula:
C9H18O3
Molecular Mass:
174.24 g/mol
Names and Synonyms:
Dibutyl Carbonate
Carbonic acid, dibutyl ester
n-Butyl carbonate
Dibutyl carbonate
Di-n-butyl carbonate
NSC 8462
Jeffsol AG 1560
Identifiers:
SMILES:
CCCCOC(=O)OCCCC
InChI:
InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.92 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 |
| 174.23999999999995 g/mol | RDKit | |
| 174.125594436 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9237 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLVWOKQMDLQXNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Dibutyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.7398000000000016 | RDKit |
| Molar Refractivity | 47.11600000000003 | RDKit |
