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(±)-1-Octen-3-ol
CAS: 3391-86-4 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3391-86-4
Molecular Formula:
C8H16O
Molecular Weight:
128.215 g/mol
Names and Synonyms:
(±)-1-Octen-3-ol
dl-1-Octen-3-ol
1-Octen-3-Ol
1-Octen-3-ol
Amyl vinyl carbinol
Vinyl amyl carbinol
3-Hydroxy-1-octene
n-Oct-1-en-3-ol
1-Vinylhexanol
Pentylvinylcarbinol
NSC 87563
Primaverol
Morrilol
Moguchun
Morillol
Omega
Identifiers:
SMILES:
C=CC(O)CCCCC
InChI:
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.215 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1136 | RDKit |
| molecular_mass | 128.22 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Octen-3-ol None | Legacy Database |
| cas-boiling-point | 55.0-55.5 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | OC(C=C)CCCCC None | Legacy Database |
| cas-density | 0.8324 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VSMOENVRRABVKN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Octen-3-ol None | Legacy Database |
| wikipedia-name | 1-Octen-3-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.345800000000004 | RDKit |
