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1-Undecyne
CAS: 2243-98-3 | C11H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2243-98-3
Molecular Formula:
C11H20
Molecular Mass:
152.28 g/mol
Names and Synonyms:
1-Undecyne
1-Undecyne
NSC 87633
Identifiers:
SMILES:
C#CCCCCCCCCC
InChI:
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3
Key Properties
Boiling Point
196 °C
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
0.80 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 | 152.28 g/mol | CAS Common Chemistry |
| 152.281 g/mol | RDKit | |
| 152.15650064 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8024 g/cm3 @ Temp: 13 °C | CAS Common Chemistry | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVSFLVNWJIEJRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | 1-Undecyne | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.7603000000000026 | RDKit |
| Molar Refractivity | 51.44300000000004 | RDKit |
