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(E)-2-Octen-1-Ol
CAS: 18409-17-1 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18409-17-1
Molecular Formula:
C8H16O
Molecular Weight:
128.21499999999997 g/mol
Names and Synonyms:
(E)-2-Octen-1-Ol
(2E)-Oct-2-en-1-ol
(E)-2-Octen-1-ol
(E)-2-Octenol
n-Oct-trans-2-en-1-ol
trans-2-Octen-1-ol
trans-2-Octenol
(2E)-2-Octen-1-ol
2-Octen-1-ol, (E)-
2-Octen-1-ol, (2E)-
Identifiers:
SMILES:
CCCCC/C=C/CO
InChI:
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
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 |
|---|---|---|
| molecular_mass | 128.21 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 70.5-70.7 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OCC=CCCCCC None | Legacy Database |
| cas-density | 0.8435 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+ None | Legacy Database |
| cas-inchi-key | InChIKey=AYQPVPFZWIQERS-VOTSOKGWSA-N None | Legacy Database |
| cas-name | (E)-2-Octen-1-ol None | Legacy Database |
| LogP | 2.1152 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.21499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.120115132 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 | 5 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 | 40.3678 | RDKit |
