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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
Identifiers
CAS Registry Number
110238-91-0
SMILES
COC(=O)C1CCOCC1
InChI Key
CNCMVGXVKBJYNU-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
Names and Synonyms
- 2H-Pyran-4-Carboxylic Acid, Tetrahydro-, Methyl Ester Systematic Name
- 2H-Pyran-4-carboxylic acid, tetrahydro-, methyl ester Synonym
- Methyl tetrahydropyran-4-carboxylate Synonym
- Tetrahydropyran-4-carboxylic acid methyl ester Synonym
- Methyl tetrahydro-2H-pyran-4-carboxylate Synonym
- 4-(Methoxycarbonyl)tetrahydropyran Synonym
- Tetrahydro-2H-pyran-4-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
| Boiling Point | 80.5-81 °C @ 16 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
Related
Related molecules
Other compounds with formula C7H12O3.
