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Molecule
Dipropyl Carbonate
CAS: 623-96-1 · C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-96-1
- Molecular Formula
- C7H14O3
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
623-96-1
SMILES
CCCOC(=O)OCCC
InChI Key
VUPKGFBOKBGHFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O3/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Dipropyl Carbonate Synonym
- Carbonic acid, dipropyl ester Synonym
- Dipropyl carbonate Synonym
- Propyl carbonate Synonym
- Di-n-propyl carbonate Synonym
- NSC 166495 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.186 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9107 g/cm3 @ 50 °C | CAS Common Chemistry | |
| Boiling Point | 168 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUPKGFBOKBGHFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Dipropyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9596 | RDKit |
| 1.81 | chempirical lib | |
| Molar Refractivity | 37.882 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 146.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 146.19 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O3.
