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Molecule
1-Phenylethyl Propionate
CAS: 120-45-6 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-45-6
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
120-45-6
SMILES
CCC(=O)OC(C)c1ccccc1
InChI Key
WCIQNYOXLZQQMU-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
Names and Synonyms
- 1-Phenylethyl Propionate Systematic Name
- Benzenemethanol, α-methyl-, 1-propanoate Synonym
- Benzyl alcohol, α-methyl-, propionate Synonym
- Benzenemethanol, α-methyl-, propanoate Synonym
- α-Methylbenzyl propionate Synonym
- Methylphenylcarbinyl propionate Synonym
- 1-Phenylethyl propionate Synonym
- Styrallyl propionate Synonym
- (±)-1-Phenylethyl propionate Synonym
- NSC 406571 Synonym
- 1-Phenylethanol propionic acid ester Synonym
- 1-Phenylethyl propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0074 g/cm3 @ 20 °C | 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 |
| 2.7008 | RDKit | |
| Molar Refractivity | 51.24000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 91-92 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
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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 = 178.23 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
