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Trans-3-Hexenoic Acid
CAS: 1577-18-0 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1577-18-0
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999999 g/mol
Names and Synonyms:
Trans-3-Hexenoic Acid
3-Hexenoic acid, (3E)-
3-Hexenoic acid, (E)-
(3E)-3-Hexenoic acid
trans-3-Hexenoic acid
(E)-3-Hexenoic acid
3(E)-Hexenoic acid
(3E)-Hex-3-enoic acid
(E)-Hex-3-enoic acid
Identifiers:
SMILES:
CC/C=C/CC(=O)O
InChI:
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
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 | 114.14399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 1.4273 | RDKit |
| molecular_mass | 114.14 g/mol | Legacy Database |
| cas-boiling-point | 106.5-108 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CC=CCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+ None | Legacy Database |
| cas-inchi-key | InChIKey=XXHDAWYDNSXJQM-ONEGZZNKSA-N None | Legacy Database |
| cas-melting-point | 12 °C None | Legacy Database |
| cas-name | trans-3-Hexenoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.683799999999987 | RDKit |
