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Molecule
3-Phenylpropyl Acetate
CAS: 122-72-5 · C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-72-5
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
122-72-5
SMILES
CC(=O)OCCCc1ccccc1
InChI Key
JRJGKUTZNBZHNK-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
Names and Synonyms
- 3-Phenylpropyl Acetate Synonym
- Benzenepropanol, 1-acetate Synonym
- 1-Propanol, 3-phenyl-, acetate Synonym
- Benzenepropanol, acetate Synonym
- Hydrocinnamyl acetate Synonym
- 3-Acetoxy-1-phenylpropane Synonym
- γ-Phenylpropyl acetate Synonym
- 3-Phenylpropyl acetate Synonym
- (3-Acetoxypropyl)benzene Synonym
- 1-Acetoxy-3-phenylpropane Synonym
- 3-Phenyl-1-propanol acetate Synonym
- 3-Phenyl-1-propyl acetate Synonym
- Acetic acid 3-phenylpropyl ester Synonym
- NSC 404453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23100000000002 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0242 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Phenylpropyl acetate | 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 |
| 2.1823 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.396000000000036 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 | 87 °C @ 1 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
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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
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MW = 178.23 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
