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Octanal
CAS: 124-13-0 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-13-0
Molecular Formula:
C8H16O
Molecular Weight:
128.215 g/mol
Names and Synonyms:
Octanal
Caprylic aldehyde
Caprylaldehyde
Antifoam LF
Octanal
NSC 8969
NSC 1508
Aldehyde C 8
n-Octyl aldehyde
Octylaldehyde
Octanaldehyde
Octanoic aldehyde
n-Octaldehyde
n-Caprylaldehyde
n-Octylal
n-Octanal
Octaldehyde
Identifiers:
SMILES:
CCCCCCCC=O
InChI:
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.22 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Octanal None | Legacy Database |
| cas-boiling-point | 163.4 °C @ Press: 760 Torr None | Legacy Database |
| cas-density | 0.821 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23 °C None | Legacy Database |
| cas-name | Octanal None | Legacy Database |
| wikipedia-name | Octanal None | Legacy Database |
| LogP | 2.5458000000000007 | RDKit |
| cas-canonical-smile | O=CCCCCCCC None | Legacy Database |
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 | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.440000000000005 | RDKit |
