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Caprylic Acid
CAS: 124-07-2 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-07-2
Molecular Formula:
C8H16O2
Molecular Weight:
144.214 g/mol
Names and Synonyms:
Caprylic Acid
n-Octoic acid
MCFA 8S
Edenor C 8-99MY
Edenor 8-99MY
Cg 100
Cg 100 (fatty acid)
Edenor C 8-98-100
NSC 5024
Emery 657
Kortacid 0899
Neo-Fat 8S
Lunac 8-98
Prifac 2901
NAA 82
Lunac 8-95
n-Octanoic acid
n-Octylic acid
Octylic acid
1-Heptanecarboxylic acid
Neo-Fat 8
n-Caprylic acid
Caprylic acid
Octanoic acid
Identifiers:
SMILES:
CCCCCCCC(=O)O
InChI:
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
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 | 144.21 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Caprylic_acid None | Legacy Database |
| cas-boiling-point | 239.7 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCCCCC None | Legacy Database |
| cas-density | 0.910 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 16.7 °C None | Legacy Database |
| cas-name | Octanoic acid None | Legacy Database |
| wikipedia-name | Caprylic acid None | Legacy Database |
| LogP | 2.4314999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.0118 | RDKit |
