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Molecule
2-Acetylfuran
CAS: 1192-62-7 · C6H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1192-62-7
- Molecular Formula
- C6H6O2
- Molecular Mass
- 110.11 g/mol
Identifiers
CAS Registry Number
1192-62-7
SMILES
CC(=O)c1ccco1
InChI Key
IEMMBWWQXVXBEU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
Names and Synonyms
- 2-Acetylfuran Systematic Name
- Ethanone, 1-(2-furanyl)- Synonym
- Ketone, 2-furyl methyl Synonym
- 1-(2-Furanyl)ethanone Synonym
- Methyl 2-furyl ketone Synonym
- 2-Furyl methyl ketone Synonym
- 2-Furylethanone Synonym
- 2-Acetylfuran Synonym
- 1-(2-Furyl)ethanone Synonym
- α-Acetylfuran Synonym
- NSC 4665 Synonym
- NSC 49133 Synonym
- 1-(Furan-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999997 g/mol | RDKit | |
| 110.112 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.09750061035156 g/cm3 @ 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 |
| 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 | 1.4822 | RDKit |
| Molar Refractivity | 28.71249999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 110.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 110.11 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2.
