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Molecule
Tetrahydrofurfuryl Propionate
CAS: 637-65-0 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-65-0
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
637-65-0
SMILES
CCC(=O)OCC1CCCO1
InChI Key
FMKCDSXOYLTWBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3
Names and Synonyms
- Tetrahydrofurfuryl Propionate Common Name
- 2-Furanmethanol, tetrahydro-, 2-propanoate Synonym
- Furfuryl alcohol, tetrahydro-, propionate Synonym
- 2-Furanmethanol, tetrahydro-, propanoate Synonym
- Propionic acid, tetrahydrofurfuryl ester Synonym
- Tetrahydrofurfuryl propionate Synonym
- ENT 4296 Synonym
- (Oxolan-2-yl)methyl propanoate Synonym
- (Tetrahydrofuran-2-yl)methylpropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Boiling Point | 205.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OCCC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMKCDSXOYLTWBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydrofurfuryl propionate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.1186 | RDKit |
| Molar Refractivity | 40.22400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 158.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
