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NSC 203012
CAS: 20739-58-6 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20739-58-6
Molecular Formula:
C8H14O
Molecular Weight:
126.19899999999998 g/mol
Names and Synonyms:
NSC 203012
2-Octyn-1-Ol
2-Octyn-1-ol
2-Octynol
Identifiers:
SMILES:
CCCCCC#CCO
InChI:
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| density | 0.88 g/cm³ | Legacy Database |
| molecular_mass | 126.20 g/mol | Legacy Database |
| cas-boiling-point | 95.0-95.2 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OCC#CCCCCC None | Legacy Database |
| cas-density | 0.8805 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TTWYFVOMGMBZCF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -18 °C None | Legacy Database |
| cas-name | 2-Octyn-1-ol None | Legacy Database |
| LogP | 1.5624 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.19899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.0038 | RDKit |
