Back to Search
Ethyl Pentadecanoate
CAS: 41114-00-5 | C17H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41114-00-5
Molecular Formula:
C17H34O2
Molecular Mass:
270.46 g/mol
Names and Synonyms:
Ethyl Pentadecanoate
Pentadecanoic acid, ethyl ester
Ethyl pentadecanoate
NSC 137833
Identifiers:
SMILES:
CCCCCCCCCCCCCCC(=O)OCC
InChI:
InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
Key Properties
Boiling Point
172-174 °C @ Press: 16 Torr
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 | 270.46 g/mol | CAS Common Chemistry |
| 270.45699999999994 g/mol | RDKit | |
| 270.255880328 g/mol | RDKit | |
| Boiling Point | 172-174 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTEYJUIKYIKULL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl pentadecanoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.640700000000006 | RDKit |
| Molar Refractivity | 82.32800000000007 | RDKit |
