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1-Heptadecyne
CAS: 26186-00-5 | C17H32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26186-00-5
Molecular Formula:
C17H32
Molecular Mass:
236.44 g/mol
Names and Synonyms:
1-Heptadecyne
1-Heptadecyne
Identifiers:
SMILES:
C#CCCCCCCCCCCCCCCC
InChI:
InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h1H,4-17H2,2H3
Key Properties
Boiling Point
171 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
26 °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 | 236.44 g/mol | CAS Common Chemistry |
| 236.44299999999993 g/mol | RDKit | |
| 236.25040102399998 g/mol | RDKit | |
| Boiling Point | 171 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h1H,4-17H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQDNKQWGBZFFRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 1-Heptadecyne | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.100900000000006 | RDKit |
| Molar Refractivity | 79.14500000000007 | RDKit |
