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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
Names and Synonyms:
Methyl 3-Phenylpropionate
Benzenepropanoic acid, methyl ester
Hydrocinnamic acid, methyl ester
Methyl hydrocinnamate
Methyl β-phenylpropionate
β-Phenylpropionic acid methyl ester
Methyl 3-phenylpropionate
Dihydrocinnamic acid methyl ester
Methyl 3-phenylpropanoate
Methyl benzenepropanoate
Methyl dihydrocinnamate
3-Phenylpropionic acid methyl ester
NSC 10128
NSC 404188
3-Phenylpropanoic acid methyl ester
Identifiers:
SMILES:
COC(=O)CCc1ccccc1
InChI:
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Key Properties
Boiling Point
238.5 °C
CAS Common Chemistry
Melting Point
142-145 °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 |
| 164.204 g/mol | RDKit | |
| 164.083729624 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 |
| Molar Refractivity | 46.77900000000003 | RDKit |
