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Trans-2-Octenoic Acid
CAS: 1871-67-6 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1871-67-6
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
Trans-2-Octenoic Acid
(2E)-Oct-2-enoic acid
(2E)-2-Octenoic acid
2-Octenoic acid, (2E)-
2-Octenoic acid, (E)-
(E)-2-Octenoic acid
(E)-Oct-2-enoic acid
trans-2-Octenoic acid
Identifiers:
SMILES:
CCCCC/C=C/C(=O)O
InChI:
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2074999999999996 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 95-100 °C @ Press: 0.4 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C=CCCCCC None | Legacy Database |
| cas-density | 0.934 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ None | Legacy Database |
| cas-inchi-key | InChIKey=CWMPPVPFLSZGCY-VOTSOKGWSA-N None | Legacy Database |
| cas-melting-point | 2 °C None | Legacy Database |
| cas-name | trans-2-Octenoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.9178 | RDKit |
