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Molecule
Propiophenone
CAS: 93-55-0 · C9H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-55-0
- Molecular Formula
- C9H10O
- Molecular Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
93-55-0
SMILES
CCC(=O)c1ccccc1
InChI Key
KRIOVPPHQSLHCZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Propiophenone Synonym
- 1-Propanone, 1-phenyl- Synonym
- Propiophenone Synonym
- 1-Phenyl-1-propanone Synonym
- Ethyl phenyl ketone Synonym
- Phenyl ethyl ketone Synonym
- Propionylbenzene Synonym
- NSC 16937 Synonym
- Propriophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.178 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.008 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propiophenone | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRIOVPPHQSLHCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | Propiophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2793 | RDKit |
| Molar Refractivity | 41.063500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 134.07316494 g/mol | RDKit |
| Boiling Point | 218.0 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 134.18 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
