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Molecule
Dicaprylyl Carbonate
CAS: 1680-31-5 · C17H34O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1680-31-5
- Molecular Formula
- C17H34O3
- Molecular Mass
- 286.46 g/mol
Identifiers
CAS Registry Number
1680-31-5
SMILES
CCCCCCCCOC(=O)OCCCCCCCC
InChI Key
PKPOVTYZGGYDIJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Names and Synonyms
- Dicaprylyl Carbonate Common Name
- Carbonic acid, dioctyl ester Synonym
- Dioctyl carbonate Synonym
- Cetiol CC Synonym
- Dicaprylyl carbonate Synonym
- Cetiol DD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.46 g/mol | CAS Common Chemistry |
| 286.456 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.895 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCCCCCC)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKPOVTYZGGYDIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | Dicaprylyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.860600000000007 | RDKit |
| 5.8606 | RDKit | |
| 5.71 | chempirical lib | |
| Molar Refractivity | 84.05200000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 286.250794948 g/mol | RDKit |
| Boiling Point | 117-119 °C @ 0.7-1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 286.46 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
