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Molecule
2′-Hydroxypropiophenone
CAS: 610-99-1 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-99-1
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
610-99-1
SMILES
CCC(=O)c1ccccc1O
InChI Key
KDUWXMIHHIVXER-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
Names and Synonyms
- 2′-Hydroxypropiophenone Systematic Name
- 1-Propanone, 1-(2-hydroxyphenyl)- Synonym
- Propiophenone, 2′-hydroxy- Synonym
- Propiophenone, o-hydroxy- Synonym
- 1-(2-Hydroxyphenyl)-1-propanone Synonym
- 2-Propionylphenol Synonym
- o-Hydroxypropiophenone Synonym
- 2′-Hydroxypropiophenone Synonym
- o-Propiophenol Synonym
- Ethyl o-hydroxyphenyl ketone Synonym
- Ethyl 2-hydroxyphenyl ketone Synonym
- 2-Hydroxyphenyl ethyl ketone Synonym
- NSC 3785 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.177 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.106 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDUWXMIHHIVXER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20-22 °C | CAS Common Chemistry |
| Name | 2′-Hydroxypropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9849 | RDKit |
| Molar Refractivity | 42.728300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 150.18 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
