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2-Phenethyl Propionate
CAS: 122-70-3 | C11H14O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
122-70-3
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
2-Phenethyl Propionate
Propanoic acid, 2-phenylethyl ester
Propionic acid, phenethyl ester
Benzylcarbinyl propionate
Phenethyl propionate
Phenylethyl propionate
Phenethyl alcohol propionate
2-Phenethyl propionate
2-Phenylethyl propionate
2-Phenylethyl propanoate
β-Phenylethyl propionate
Phenethyl propanoate
NSC 404457
EcoPCO ACU
Identifiers:
SMILES:
CCC(=O)OCCc1ccccc1
InChI:
InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
<25 °C
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 |
| 178.23100000000002 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0101 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Phenethyl_propionate | CAS Common Chemistry |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVGZQCSMLUDISR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Phenylethyl propionate | CAS Common Chemistry |
| 2-Phenethyl propionate | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1822999999999997 | RDKit |
| Molar Refractivity | 51.396000000000036 | RDKit |
