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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
Names and Synonyms:
2-Acetyl-5-Methylfuran
Ethanone, 1-(5-methyl-2-furanyl)-
Ketone, methyl 5-methyl-2-furyl
1-(5-Methyl-2-furanyl)ethanone
2-Methyl-5-acetylfuran
5-Acetyl-2-methylfuran
2-Acetyl-5-methylfuran
5-Methyl-2-furylethanone
NSC 80404
1-(5-Methylfuran-2-yl)ethanone
2-Acetyl-5-methylfural
1-(5-Methylfuran-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C)o1
InChI:
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Key Properties
Boiling Point
74 °C
CAS Common Chemistry
Melting Point
2 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.052429496 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0655 g/cm3 @ Temp: 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 |
| Molar Refractivity | 33.44949999999999 | RDKit |
