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3-Cyclohexene-1-Carboxylic Acid
CAS: 4771-80-6 | C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4771-80-6
Molecular Formula:
C7H10O2
Molecular Weight:
126.155 g/mol
Names and Synonyms:
3-Cyclohexene-1-Carboxylic Acid
3-Cyclohexene-1-carboxylic acid
Δ3-Cyclohexenecarboxylic acid
Δ3-Cyclohexenylcarboxylic acid
3-Cyclohexenecarboxylic acid
1-Cyclohexene-4-carboxylic acid
3-Cyclohexenylcarboxylic acid
(±)-3-Cyclohexene-1-carboxylic acid
NSC 44712
NSC 44883
3-Cyclohexenyl-1-formic acid
Identifiers:
SMILES:
O=C(O)C1CC=CCC1
InChI:
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(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 |
|---|---|---|
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 234.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CC=CCC1 None | Legacy Database |
| cas-density | 1.081 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=VUSWCWPCANWBFG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 17 °C None | Legacy Database |
| cas-name | 3-Cyclohexene-1-carboxylic acid None | Legacy Database |
| molecular_mass | 126.15 g/mol | Legacy Database |
| LogP | 1.4273 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.155 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.06807956 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 | 1 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 | 34.1168 | RDKit |
