Back to Search
1-Phenoxy-2-Propanone
CAS: 621-87-4 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-87-4
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
1-Phenoxy-2-Propanone
2-Propanone, 1-phenoxy-
2-Propanone, phenoxy-
1-Phenoxy-2-propanone
Phenoxyacetone
1-Phenoxyacetone
Phenoxymethyl methyl ketone
Methyl phenoxymethyl ketone
Phenoxy-2-propanone
NSC 1876
Identifiers:
SMILES:
CC(=O)COc1ccccc1
InChI:
InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Key Properties
Boiling Point
229.5 °C
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0903 g/cm3 @ Temp: 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 |
| Molar Refractivity | 42.61800000000002 | RDKit |
