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Acetophenone
CAS: 98-86-2 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-86-2
- Molecular Formula
- C8H8O
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
98-86-2
SMILES
CC(=O)c1ccccc1
InChI Key
KWOLFJPFCHCOCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Names and Synonyms
- Acetophenone Common Name
- Ethanone, 1-phenyl- Synonym
- Acetophenone Synonym
- 1-Phenylethanone Synonym
- Acetylbenzene Synonym
- Hypnone Synonym
- Methyl phenyl ketone Synonym
- Phenyl methyl ketone Synonym
- Acetophenon Synonym
- Hypnon Synonym
- 1-Phenyl-1-ethanone Synonym
- NSC 98542 Synonym
- NSC 7635 Synonym
- 1-Feniletanone Synonym
- Benzoylmethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999995 g/mol | RDKit | |
| 120.151 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.033 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetophenone | CAS Common Chemistry |
| Boiling Point | 202 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | Acetophenone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8892 | RDKit |
| Molar Refractivity | 36.44650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 120.057514876 g/mol | RDKit |
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
Related
Related molecules
Other compounds with formula C8H8O.
