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5-(Acetoxymethyl)-2-Furaldehyde
CAS: 10551-58-3 | C8H8O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10551-58-3
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
5-(Acetoxymethyl)-2-Furaldehyde
2-Furancarboxaldehyde, 5-[(acetyloxy)methyl]-
2-Furaldehyde, 5-(hydroxymethyl)-, acetate
5-[(Acetyloxy)methyl]-2-furancarboxaldehyde
5-(Acetoxymethyl)furfural
5-(Acetoxymethyl)-2-furaldehyde
5-Formylfurfuryl acetate
5-(Acetoxymethyl)-2-furancarboxaldehyde
5-Formyl-2-furfuryl acetate
5-(Acetoxymethyl)furfuraldehyde
5-Formyl-2-furylmethyl acetate
(5-Formylfuran-2-yl)methyl acetate
5-Acetoxymethyl-2-furfural
Identifiers:
SMILES:
CC(=O)OCc1ccc(C=O)o1
InChI:
InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.042258736 g/mol | RDKit | |
| Canonical SMILES | O=CC=1OC(=CC1)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QAVITTVTXPZTSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Acetoxymethyl)-2-furaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| LogP | 1.1552 | RDKit |
| Molar Refractivity | 39.565500000000014 | RDKit |
