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2H-Pyran-4-Carboxylic Acid, Tetrahydro-, Methyl Ester
CAS: 110238-91-0 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110238-91-0
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
2H-Pyran-4-Carboxylic Acid, Tetrahydro-, Methyl Ester
Tetrahydro-2H-pyran-4-carboxylic acid methyl ester
4-(Methoxycarbonyl)tetrahydropyran
Methyl tetrahydro-2H-pyran-4-carboxylate
Tetrahydropyran-4-carboxylic acid methyl ester
Methyl tetrahydropyran-4-carboxylate
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
Identifiers:
SMILES:
COC(=O)C1CCOCC1
InChI:
InChI=1S/C7H12O3/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
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 |
|---|---|---|
| molecular_mass | 144.17 g/mol | Legacy Database |
| cas-boiling-point | 80.5-81 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C1CCOCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CNCMVGXVKBJYNU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 78 °C @ Solvent: Hexane None | Legacy Database |
| cas-name | 2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester None | Legacy Database |
| LogP | 0.586 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.559 | RDKit |
