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3-Cyclohexene-1-Carboxylic Acid, Methyl Ester
CAS: 6493-77-2 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6493-77-2
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
3-Cyclohexene-1-Carboxylic Acid, Methyl Ester
3-Cyclohexene-1-carboxylic acid, methyl ester
Methyl 4-cyclohexenecarboxylate
Methyl 3-cyclohexene-1-carboxylate
1-Carbomethoxy-3-cyclohexene
Methyl 3-cyclohexenecarboxylate
Methyl 1,2,3,6-tetrahydrobenzoate
4-(Methoxycarbonyl)cyclohexene
1-(Methoxycarbonyl)cyclohex-3-ene
NSC 93912
Identifiers:
SMILES:
COC(=O)C1CC=CCC1
InChI:
InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
Key Properties
Boiling Point
70 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0130 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 70 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 38.497 | RDKit |
