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Furfuryl Acetate
CAS: 623-17-6 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-17-6
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
Furfuryl Acetate
2-Furanmethanol, 2-acetate
Furfuryl alcohol, acetate
2-Furanmethanol, acetate
Furfuryl acetate
Acetic acid furfuryl ester
2-(Acetoxymethyl)furan
2-Furanmethyl acetate
2-Furylmethyl acetate
NSC 5585
(Furan-2-yl)methyl acetate
Identifiers:
SMILES:
CC(=O)OCc1ccco1
InChI:
InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
Key Properties
Boiling Point
179 °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 | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.047344116 g/mol | RDKit | |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1OC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKOYRRWBOKMNRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furfuryl acetate | 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 | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 1.3427 | RDKit |
| Molar Refractivity | 34.178 | RDKit |
