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Molecule
1-Phenyl-2-Buten-1-One
CAS: 495-41-0 · C10H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 495-41-0
- Molecular Formula
- C10H10O
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
495-41-0
SMILES
CC=CC(=O)c1ccccc1
InChI Key
FUJZJBCWPIOHHN-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3
Names and Synonyms
- 1-Phenyl-2-Buten-1-One Systematic Name
- 2-Buten-1-one, 1-phenyl- Synonym
- Crotonophenone Synonym
- 1-Phenyl-2-buten-1-one Synonym
- Phenyl propenyl ketone Synonym
- Ethylideneacetophenone Synonym
- Phenyl 1-propenyl ketone Synonym
- 2-Butenophenone Synonym
- 1-Benzoylpropene Synonym
- 1-Propenyl phenyl ketone Synonym
- NSC 518668 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.189 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0250 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FUJZJBCWPIOHHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-buten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.4454000000000002 | RDKit |
| 2.4454 | RDKit | |
| Molar Refractivity | 45.58650000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 146.07316494 g/mol | RDKit |
| Boiling Point | 135 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 146.19 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O.
