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1-Phenylethyl Propionate
CAS: 120-45-6 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-45-6
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
1-Phenylethyl Propionate
Benzenemethanol, α-methyl-, 1-propanoate
Benzyl alcohol, α-methyl-, propionate
Benzenemethanol, α-methyl-, propanoate
α-Methylbenzyl propionate
Methylphenylcarbinyl propionate
1-Phenylethyl propionate
Styrallyl propionate
(±)-1-Phenylethyl propionate
NSC 406571
1-Phenylethanol propionic acid ester
1-Phenylethyl propanoate
Identifiers:
SMILES:
CCC(=O)OC(C)c1ccccc1
InChI:
InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
Key Properties
Boiling Point
91-92 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.01 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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0074 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 91-92 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCIQNYOXLZQQMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenylethyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.700800000000001 | RDKit |
| Molar Refractivity | 51.24000000000004 | RDKit |
