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Enanthic Acid
CAS: 111-14-8 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-14-8
Molecular Formula:
C7H14O2
Molecular Weight:
130.187 g/mol
Names and Synonyms:
Enanthic Acid
Heptanoic acid
Enanthic acid
Enanthylic acid
n-Heptoic acid
Heptylic acid
1-Hexanecarboxylic acid
n-Heptylic acid
Oenanthic acid
Oenanthylic acid
Heptoic acid
n-Heptanoic acid
NSC 2192
Enanthoic acid
Identifiers:
SMILES:
CCCCCCC(=O)O
InChI:
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
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 |
|---|---|---|
| cas-name | Heptanoic acid None | Legacy Database |
| molecular_mass | 130.19 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Enanthic_acid None | Legacy Database |
| cas-boiling-point | 222.2 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCCCC None | Legacy Database |
| cas-density | 0.9181 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -7.5 °C None | Legacy Database |
| LogP | 2.0414 | RDKit |
| wikipedia-name | Enanthic acid None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.099379688 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 |
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 | 36.39479999999999 | RDKit |
