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Molecule
1-Phenoxy-2-Propanone
CAS: 621-87-4 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-87-4
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
621-87-4
SMILES
CC(=O)COc1ccccc1
InChI Key
QWAVNXZAQASOML-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Names and Synonyms
- 1-Phenoxy-2-Propanone Synonym
- 2-Propanone, 1-phenoxy- Synonym
- 2-Propanone, phenoxy- Synonym
- 1-Phenoxy-2-propanone Synonym
- Phenoxyacetone Synonym
- 1-Phenoxyacetone Synonym
- Phenoxymethyl methyl ketone Synonym
- Methyl phenoxymethyl ketone Synonym
- Phenoxy-2-propanone Synonym
- NSC 1876 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0903 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 229.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWAVNXZAQASOML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenoxy-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6544 | RDKit |
| 1.56 | chempirical lib | |
| Molar Refractivity | 42.61800000000002 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
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 = 150.18 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
