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2-Acetylfuran
CAS: 1192-62-7 | C6H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1192-62-7
Molecular Formula:
C6H6O2
Molecular Mass:
110.11 g/mol
Names and Synonyms:
2-Acetylfuran
Ethanone, 1-(2-furanyl)-
Ketone, 2-furyl methyl
1-(2-Furanyl)ethanone
Methyl 2-furyl ketone
2-Furyl methyl ketone
2-Furylethanone
2-Acetylfuran
1-(2-Furyl)ethanone
α-Acetylfuran
NSC 4665
NSC 49133
1-(Furan-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccco1
InChI:
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
Key Properties
Boiling Point
175 °C
CAS Common Chemistry
Melting Point
33 °C
CAS Common Chemistry
Density
1.10 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 | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999997 g/mol | RDKit | |
| 110.036779432 g/mol | RDKit | |
| 110.112 g/mol | RDKit | |
| 141.035 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.09750061035156 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Acetylfuran | CAS Common Chemistry |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1OC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IEMMBWWQXVXBEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 2-Acetylfuran | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| 7 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| 17.07 Ų | chempirical lib | |
| LogP | 1.4822 | RDKit |
| 1.0 | chempirical lib | |
| Molar Refractivity | 28.71249999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.4 | chempirical lib |
Related Molecules
Other compounds with formula C6H6O2
