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3,4-Epoxycyclohexanecarboxylate Methyl Ester
CAS: 41088-52-2 | C8H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41088-52-2
Molecular Formula:
C8H12O3
Molecular Mass:
156.18 g/mol
Names and Synonyms:
3,4-Epoxycyclohexanecarboxylate Methyl Ester
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
Cyclohexanecarboxylic acid, 3,4-epoxy-, methyl ester
Methyl 3,4-epoxycyclohexanecarboxylate
Methyl 3,4-epoxycyclohexane-1-carboxylate
3,4-Epoxycyclohexanecarboxylate methyl ester
3,4-Cyclohexene oxide-1-carboxylic acid methyl ester
ERL 4140
3,4-Epoxycyclohexanecarboxylic acid methyl ester
1,2-Epoxy-4-methoxycarbonylcyclohexane
Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
Identifiers:
SMILES:
COC(=O)C1CCC2OC2C1
InChI:
InChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3
Key Properties
Boiling Point
115-117 °C @ Press: 22 Torr
CAS Common Chemistry
Density
1.13 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 | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.078644244 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1309 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Epoxycyclohexanecarboxylate_methyl_ester | CAS Common Chemistry |
| Boiling Point | 115-117 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CCC2OC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCGKUFZYSPBMAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3,4-epoxycyclohexanecarboxylate | CAS Common Chemistry |
| 3,4-Epoxycyclohexanecarboxylate methyl ester | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 0.7268999999999998 | RDKit |
| Molar Refractivity | 38.01800000000001 | RDKit |
