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Molecule
3-(Phenylmethylene)-2,4-Pentanedione
CAS: 4335-90-4 · C12H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4335-90-4
- Molecular Formula
- C12H12O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
4335-90-4
SMILES
CC(=O)C(=Cc1ccccc1)C(C)=O
InChI Key
NYRGMNMVISROGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3
Names and Synonyms
- 3-(Phenylmethylene)-2,4-Pentanedione Synonym
- 2,4-Pentanedione, 3-(phenylmethylene)- Synonym
- 2,4-Pentanedione, 3-benzylidene- Synonym
- 3-(Phenylmethylene)-2,4-pentanedione Synonym
- Benzylidene acetylacetone Synonym
- 3-Benzylideneacetylacetone Synonym
- 3-Benzylidene-2,4-pentanedione Synonym
- Benzalacetylacetone Synonym
- 1,1-Diacetyl-2-phenylethylene Synonym
- (2,2-Diacetylvinyl)benzene Synonym
- NSC 35140 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22599999999997 g/mol | RDKit | |
| 188.226 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=CC=1C=CC=CC1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYRGMNMVISROGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | 3-(Phenylmethylene)-2,4-pentanedione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.248 | RDKit |
| 2.07 | chempirical lib | |
| Molar Refractivity | 55.78100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 188.083729624 g/mol | RDKit |
| Boiling Point | 150-152 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| 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 = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O2.
