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2-Octanol
CAS: 4128-31-8 | C8H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4128-31-8
Molecular Formula:
C8H18O
Molecular Weight:
130.231 g/mol
Names and Synonyms:
2-Octanol
NSC 14759
(RS)-2-Octanol
(±)-2-Octanol
dl-Methylhexylcarbinol
DL-2-Octanol
1-Methylheptanol
1-Methyl-1-heptanol
2-Hydroxy-n-octane
2-Hydroxyoctane
n-Octan-2-ol
2-Octyl alcohol
1-Methylheptyl alcohol
β-Octyl alcohol
s-Octyl alcohol
Methylhexylcarbinol
Hexylmethylcarbinol
sec-Caprylic alcohol
2-Octanol
Identifiers:
SMILES:
CCCCCCC(C)O
InChI:
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.23 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 178.5 °C None | Legacy Database |
| cas-canonical-smile | OC(C)CCCCCC None | Legacy Database |
| cas-density | 0.82 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SJWFXCIHNDVPSH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -38.6 °C None | Legacy Database |
| cas-name | 2-Octanol None | Legacy Database |
| LogP | 2.3376000000000006 | 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 | 40.439800000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.231 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.135765196 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 |
