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Molecule
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
Identifiers
CAS Registry Number
10551-58-3
SMILES
CC(=O)OCc1ccc(C=O)o1
InChI Key
QAVITTVTXPZTSE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3
Names and Synonyms
- 5-(Acetoxymethyl)-2-Furaldehyde Synonym
- 2-Furancarboxaldehyde, 5-[(acetyloxy)methyl]- Synonym
- 2-Furaldehyde, 5-(hydroxymethyl)-, acetate Synonym
- 5-[(Acetyloxy)methyl]-2-furancarboxaldehyde Synonym
- 5-(Acetoxymethyl)furfural Synonym
- 5-(Acetoxymethyl)-2-furaldehyde Synonym
- 5-Formylfurfuryl acetate Synonym
- 5-(Acetoxymethyl)-2-furancarboxaldehyde Synonym
- 5-Formyl-2-furfuryl acetate Synonym
- 5-(Acetoxymethyl)furfuraldehyde Synonym
- 5-Formyl-2-furylmethyl acetate Synonym
- (5-Formylfuran-2-yl)methyl acetate Synonym
- 5-Acetoxymethyl-2-furfural Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 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 |
| 56.51 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 1.1552 | RDKit |
| Molar Refractivity | 39.565500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 168.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
