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2-Ethylhexanoic Acid
CAS: 149-57-5 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149-57-5
Molecular Formula:
C8H16O2
Molecular Weight:
144.214 g/mol
Names and Synonyms:
2-Ethylhexanoic Acid
Octylic acid
NSC 8881
(±)-2-Ethylhexanoic acid
2-Ethyl-1-hexanoic acid
2-Butylbutanoic acid
α-Ethylhexanoic acid
Ethylhexanoic acid
2-Ethylcaproic acid
3-Heptanecarboxylic acid
2-Ethylhexoic acid
α-Ethylcaproic acid
Butylethylacetic acid
2-Ethylhexanoic acid
Caproic acid, α-ethyl-
Hexanoic acid, 2-ethyl-
Identifiers:
SMILES:
CCCCC(CC)C(=O)O
InChI:
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(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 | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Ethylhexanoic_acid None | Legacy Database |
| cas-boiling-point | 228 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(CC)CCCC None | Legacy Database |
| cas-density | 0.9031 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OBETXYAYXDNJHR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -59 °C None | Legacy Database |
| cas-name | 2-Ethylhexanoic acid None | Legacy Database |
| wikipedia-name | 2-Ethylhexanoic acid None | Legacy Database |
| LogP | 2.2874 | 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 | 5 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 | 40.9418 | RDKit |
