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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 Weight:
152.281 g/mol
Names and Synonyms:
1-Undecyne
NSC 87633
1-Undecyne
Identifiers:
SMILES:
C#CCCCCCCCCC
InChI:
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.281 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.15650064 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 7 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 3.7603000000000026 | RDKit |
| molecular_mass | 152.28 g/mol | Legacy Database | |
| density | 0.80 g/cm³ | Legacy Database | |
| cas-boiling-point | 196 °C | Legacy Database | |
| cas-canonical-smile | C#CCCCCCCCCC | Legacy Database | |
| cas-density | 0.8024 g/cm3 @ Temp: 13 °C | Legacy Database | |
| cas-inchi | InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=YVSFLVNWJIEJRV-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -25 °C | Legacy Database | |
| cas-name | 1-Undecyne | Legacy Database | |
| Molar | Molar Refractivity | 51.44300000000004 | RDKit |
