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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 Mass:
144.21 g/mol
Names and Synonyms:
Caprylic Acid
Octanoic acid
Caprylic acid
n-Caprylic acid
Neo-Fat 8
1-Heptanecarboxylic acid
n-Octoic acid
Octylic acid
n-Octylic acid
n-Octanoic acid
Lunac 8-95
NAA 82
Prifac 2901
Lunac 8-98
Neo-Fat 8S
Kortacid 0899
Emery 657
NSC 5024
Edenor C 8-98-100
Cg 100 (fatty acid)
Cg 100
Edenor 8-99MY
Edenor C 8-99MY
MCFA 8S
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)
Key Properties
Boiling Point
239.7 °C
CAS Common Chemistry
Melting Point
16.7 °C
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.910 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caprylic_acid | CAS Common Chemistry |
| Boiling Point | 239.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.7 °C | CAS Common Chemistry |
| Name | Octanoic acid | CAS Common Chemistry |
| Caprylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4314999999999998 | RDKit |
| Molar Refractivity | 41.0118 | RDKit |
