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1-Pentadecyne
CAS: 765-13-9 | C15H28
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
765-13-9
Molecular Formula:
C15H28
Molecular Mass:
208.39 g/mol
Names and Synonyms:
1-Pentadecyne
1-Pentadecyne
Identifiers:
SMILES:
C#CCCCCCCCCCCCCC
InChI:
InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3
Key Properties
Boiling Point
268 °C
CAS Common Chemistry
Melting Point
10 °C
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 | 208.39 g/mol | CAS Common Chemistry |
| 208.38899999999995 g/mol | RDKit | |
| 208.219100896 g/mol | RDKit | |
| Boiling Point | 268 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DONJGKADZJEXRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | 1-Pentadecyne | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.320700000000005 | RDKit |
| Molar Refractivity | 69.91100000000006 | RDKit |
