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Molecule
3-Cyclohexene-1-Carboxylic Acid, Methyl Ester
CAS: 6493-77-2 · C8H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6493-77-2
- Molecular Formula
- C8H12O2
- Molecular Mass
- 140.18 g/mol
Identifiers
CAS Registry Number
6493-77-2
SMILES
COC(=O)C1CC=CCC1
InChI Key
IPUNVLFESXFVFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
Names and Synonyms
- 3-Cyclohexene-1-Carboxylic Acid, Methyl Ester Synonym
- 3-Cyclohexene-1-carboxylic acid, methyl ester Synonym
- Methyl 4-cyclohexenecarboxylate Synonym
- Methyl 3-cyclohexene-1-carboxylate Synonym
- 1-Carbomethoxy-3-cyclohexene Synonym
- Methyl 3-cyclohexenecarboxylate Synonym
- Methyl 1,2,3,6-tetrahydrobenzoate Synonym
- 4-(Methoxycarbonyl)cyclohexene Synonym
- 1-(Methoxycarbonyl)cyclohex-3-ene Synonym
- NSC 93912 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0130 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C1CC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPUNVLFESXFVFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyclohexene-1-carboxylic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5156999999999998 | RDKit |
| 1.5157 | RDKit | |
| Molar Refractivity | 38.497 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 140.083729624 g/mol | RDKit |
| Boiling Point | 70 °C @ 13 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 = 140.18 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O2.
