Back to Search
Dicaprylyl Carbonate
CAS: 1680-31-5 | C17H34O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1680-31-5
Molecular Formula:
C17H34O3
Molecular Mass:
286.46 g/mol
Names and Synonyms:
Dicaprylyl Carbonate
Carbonic acid, dioctyl ester
Dioctyl carbonate
Cetiol CC
Dicaprylyl carbonate
Cetiol DD
Identifiers:
SMILES:
CCCCCCCCOC(=O)OCCCCCCCC
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
Key Properties
Boiling Point
117-119 °C @ Press: 0.7-1 Torr
CAS Common Chemistry
Melting Point
-18 °C
CAS Common Chemistry
Density
0.90 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 | 286.46 g/mol | CAS Common Chemistry |
| 286.456 g/mol | RDKit | |
| 286.250794948 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.895 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 117-119 °C @ Press: 0.7-1 Torr | 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 |
| Molar Refractivity | 84.05200000000008 | RDKit |
