Back to Search
Molecule
2-Acetyl-5-Methylfuran
CAS: 1193-79-9 · C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1193-79-9
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
1193-79-9
SMILES
CC(=O)c1ccc(C)o1
InChI Key
KEFJLCGVTHRGAH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Names and Synonyms
- 2-Acetyl-5-Methylfuran Systematic Name
- Ethanone, 1-(5-methyl-2-furanyl)- Synonym
- Ketone, methyl 5-methyl-2-furyl Synonym
- 1-(5-Methyl-2-furanyl)ethanone Synonym
- 2-Methyl-5-acetylfuran Synonym
- 5-Acetyl-2-methylfuran Synonym
- 2-Acetyl-5-methylfuran Synonym
- 5-Methyl-2-furylethanone Synonym
- NSC 80404 Synonym
- 1-(5-Methylfuran-2-yl)ethanone Synonym
- 2-Acetyl-5-methylfural Synonym
- 1-(5-Methylfuran-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0655 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Acetyl-5-methylfuran | CAS Common Chemistry |
| Boiling Point | 74 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1OC(=CC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEFJLCGVTHRGAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | 2-Acetyl-5-methylfuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.79062 | RDKit |
| 1.7906 | RDKit | |
| Molar Refractivity | 33.44949999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 124.14 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
