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Methyl 3-Phenylpropionate
CAS: 103-25-3 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-25-3
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
103-25-3
SMILES
COC(=O)CCc1ccccc1
InChI Key
RPUSRLKKXPQSGP-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Names and Synonyms
- Methyl 3-Phenylpropionate Synonym
- Benzenepropanoic acid, methyl ester Synonym
- Hydrocinnamic acid, methyl ester Synonym
- Methyl hydrocinnamate Synonym
- Methyl β-phenylpropionate Synonym
- β-Phenylpropionic acid methyl ester Synonym
- Methyl 3-phenylpropionate Synonym
- Dihydrocinnamic acid methyl ester Synonym
- Methyl 3-phenylpropanoate Synonym
- Methyl benzenepropanoate Synonym
- Methyl dihydrocinnamate Synonym
- 3-Phenylpropionic acid methyl ester Synonym
- NSC 10128 Synonym
- NSC 404188 Synonym
- 3-Phenylpropanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Boiling Point | 238.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPUSRLKKXPQSGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-145 °C | CAS Common Chemistry |
| Name | Methyl 3-phenylpropionate | 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 | 1.7921999999999998 | RDKit |
| 1.7922 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 46.77900000000003 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
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
Related
Related molecules
Other compounds with formula C10H12O2.
