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Molecule
2-Furancarboxylic Acid, Tetrahydro-, Ethyl Ester
CAS: 16874-34-3 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16874-34-3
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
16874-34-3
SMILES
CCOC(=O)C1CCCO1
InChI Key
GQQLWKZRORYGHY-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-2-9-7(8)6-4-3-5-10-6/h6H,2-5H2,1H3
Names and Synonyms
- 2-Furancarboxylic Acid, Tetrahydro-, Ethyl Ester Systematic Name
- 2-Furancarboxylic acid, tetrahydro-, ethyl ester Synonym
- 2-Furoic acid, tetrahydro-, ethyl ester Synonym
- Ethyl tetrahydrofuroate Synonym
- Ethyl 2-tetrahydrofuroate Synonym
- Ethyl tetrahydro-2-furancarboxylate Synonym
- Tetrahydro-2-furoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.069 g/cm3 @ 10 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C1OCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-2-9-7(8)6-4-3-5-10-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQQLWKZRORYGHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Furancarboxylic acid, tetrahydro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.7284999999999999 | RDKit |
| 0.7285 | RDKit | |
| Molar Refractivity | 35.607 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 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 144.17 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O3.
