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2-Furancarboxylic Acid, Tetrahydro-, Ethyl Ester
CAS: 16874-34-3 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16874-34-3
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
2-Furancarboxylic Acid, Tetrahydro-, Ethyl Ester
Tetrahydro-2-furoic acid ethyl ester
Ethyl tetrahydro-2-furancarboxylate
Ethyl 2-tetrahydrofuroate
Ethyl tetrahydrofuroate
2-Furoic acid, tetrahydro-, ethyl ester
2-Furancarboxylic acid, tetrahydro-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C1CCCO1
InChI:
InChI=1S/C7H12O3/c1-2-9-7(8)6-4-3-5-10-6/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 |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 80 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C1OCCC1 None | Legacy Database |
| cas-density | 1.069 g/cm3 @ Temp: 10 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-2-9-7(8)6-4-3-5-10-6/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GQQLWKZRORYGHY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Furancarboxylic acid, tetrahydro-, ethyl ester None | Legacy Database |
| LogP | 0.7284999999999999 | 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 | 2 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 | 35.607 | RDKit |
