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Molecule
3-Cyclohexene-1-Carboxylic Acid
CAS: 4771-80-6 · C7H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4771-80-6
- Molecular Formula
- C7H10O2
- Molecular Mass
- 126.15 g/mol
Identifiers
CAS Registry Number
4771-80-6
SMILES
O=C(O)C1CC=CCC1
InChI Key
VUSWCWPCANWBFG-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)
Names and Synonyms
- 3-Cyclohexene-1-Carboxylic Acid Synonym
- 3-Cyclohexene-1-carboxylic acid Synonym
- Δ3-Cyclohexenecarboxylic acid Synonym
- Δ3-Cyclohexenylcarboxylic acid Synonym
- 3-Cyclohexenecarboxylic acid Synonym
- 1-Cyclohexene-4-carboxylic acid Synonym
- 3-Cyclohexenylcarboxylic acid Synonym
- (±)-3-Cyclohexene-1-carboxylic acid Synonym
- NSC 44712 Synonym
- NSC 44883 Synonym
- 3-Cyclohexenyl-1-formic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.15 g/mol | CAS Common Chemistry |
| 126.155 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.081 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 234.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VUSWCWPCANWBFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 3-Cyclohexene-1-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4273 | RDKit |
| 1.49 | chempirical lib | |
| Molar Refractivity | 34.1168 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 126.06807956 g/mol | RDKit |
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 = 126.15 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O2.
