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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 Mass:
144.17 g/mol
Names and Synonyms:
2H-Pyran-4-Carboxylic Acid, Tetrahydro-, Methyl Ester
2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester
Methyl tetrahydropyran-4-carboxylate
Tetrahydropyran-4-carboxylic acid methyl ester
Methyl tetrahydro-2H-pyran-4-carboxylate
4-(Methoxycarbonyl)tetrahydropyran
Tetrahydro-2H-pyran-4-carboxylic acid 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
Key Properties
Boiling Point
80.5-81 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
78 °C @ Solvent: Hexane
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 | 144.17 g/mol | CAS Common Chemistry |
| 144.078644244 g/mol | RDKit | |
| Boiling Point | 80.5-81 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNCMVGXVKBJYNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.586 | RDKit |
| Molar Refractivity | 35.559 | RDKit |
