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17-Octadecynoic Acid
CAS: 34450-18-5 | C18H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34450-18-5
Molecular Formula:
C18H32O2
Molecular Mass:
280.45 g/mol
Names and Synonyms:
17-Octadecynoic Acid
17-Octadecynoic acid
Identifiers:
SMILES:
C#CCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)
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 | 280.45 g/mol | CAS Common Chemistry |
| 280.45199999999994 g/mol | RDKit | |
| 280.240230264 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=DZIILFGADWDKMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 17-Octadecynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.555700000000005 | RDKit |
| Molar Refractivity | 85.72380000000007 | RDKit |
