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Molecule
Furfurylideneacetone
CAS: 623-15-4 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-15-4
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
623-15-4
SMILES
CC(=O)C=Cc1ccco1
InChI Key
GBKGJMYPQZODMI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
Names and Synonyms
- Furfurylideneacetone Synonym
- 3-Buten-2-one, 4-(2-furanyl)- Synonym
- 3-Buten-2-one, 4-(2-furyl)- Synonym
- 4-(2-Furanyl)-3-buten-2-one Synonym
- Furfurylideneacetone Synonym
- Monofurfurylideneacetone Synonym
- 4-(2-Furyl)-3-buten-2-one Synonym
- 2-Furfurylideneacetone Synonym
- 4-(2-Furyl)-3-butene-2-one Synonym
- Furfuralacetone Synonym
- 1-(2-Furyl)but-1-en-3-one Synonym
- Furfurylidenacetone Synonym
- 2-(3-Oxo-1-butenyl)furan Synonym
- NSC 2065 Synonym
- NSC 6104 Synonym
- NSC 643044 Synonym
- 2-(3-Oxobut-1-en-1-yl)furan Synonym
- 4-(2-Furyl)buten-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Boiling Point | 113 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1OC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBKGJMYPQZODMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5 °C | CAS Common Chemistry |
| Name | Furfurylideneacetone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.8818 | RDKit |
| Molar Refractivity | 38.423000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
