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Molecule
4-Ethyloctanoic Acid
CAS: 16493-80-4 · C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16493-80-4
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
16493-80-4
SMILES
CCCCC(CC)CCC(=O)O
InChI Key
PWKJMPFEQOHBAC-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
Names and Synonyms
- 4-Ethyloctanoic Acid Systematic Name
- Octanoic acid, 4-ethyl- Synonym
- 4-Ethyloctanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.268 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PWKJMPFEQOHBAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethyloctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.0676000000000014 | RDKit |
| 3.0676 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 50.175800000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
| Boiling Point | 142-143 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
