Back to Search
3′-Methoxyphenyl-2-Propanone
CAS: 3027-13-2 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3027-13-2
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
3′-Methoxyphenyl-2-Propanone
2-Propanone, 1-(3-methoxyphenyl)-
2-Propanone, 1-(m-methoxyphenyl)-
2-Propanone, (m-methoxyphenyl)-
1-(3-Methoxyphenyl)-2-propanone
(m-Methoxyphenyl)acetone
3-Methoxybenzyl methyl ketone
(3-Methoxyphenyl)acetone
1-(m-Methoxyphenyl)-2-propanone
3′-Methoxyphenyl-2-propanone
1-(3-Methoxyphenyl)acetone
Identifiers:
SMILES:
COc1cccc(CC(C)=O)c1
InChI:
InChI=1S/C10H12O2/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3
Key Properties
Boiling Point
259 °C
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 259 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMMRRRLPDBJBQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-Methoxyphenyl-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8266999999999998 | RDKit |
| Molar Refractivity | 47.379000000000026 | RDKit |
