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Furfuryl Propanoate
CAS: 623-19-8 | C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-19-8
Molecular Formula:
C8H10O3
Molecular Mass:
154.17 g/mol
Names and Synonyms:
Furfuryl Propanoate
2-Furanmethanol, 2-propanoate
Furfuryl alcohol, propionate
2-Furanmethanol, propanoate
Furfuryl propionate
2-Furanmethanol propionate
Furfuryl propanoate
NSC 35556
(Furan-2-yl)methyl propanoate
Identifiers:
SMILES:
CCC(=O)OCc1ccco1
InChI:
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
Key Properties
Boiling Point
195 °C
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 | 154.17 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| 154.06299418 g/mol | RDKit | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1OC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGBXNZSSTFWRFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furfuryl propanoate | 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 | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 1.7328 | RDKit |
| Molar Refractivity | 38.79500000000001 | RDKit |
