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Molecule
3′-Methoxyphenyl-2-Propanone
CAS: 3027-13-2 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3027-13-2
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
3027-13-2
SMILES
COc1cccc(CC(C)=O)c1
InChI Key
RMMRRRLPDBJBQL-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3
Names and Synonyms
- 3′-Methoxyphenyl-2-Propanone Synonym
- 2-Propanone, 1-(3-methoxyphenyl)- Synonym
- 2-Propanone, 1-(m-methoxyphenyl)- Synonym
- 2-Propanone, (m-methoxyphenyl)- Synonym
- 1-(3-Methoxyphenyl)-2-propanone Synonym
- (m-Methoxyphenyl)acetone Synonym
- 3-Methoxybenzyl methyl ketone Synonym
- (3-Methoxyphenyl)acetone Synonym
- 1-(m-Methoxyphenyl)-2-propanone Synonym
- 3′-Methoxyphenyl-2-propanone Synonym
- 1-(3-Methoxyphenyl)acetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 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 |
| 1.8267 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.379000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
