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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
Names and Synonyms:
3-Phenylpropyl Acetate
Benzenepropanol, 1-acetate
1-Propanol, 3-phenyl-, acetate
Benzenepropanol, acetate
Hydrocinnamyl acetate
3-Acetoxy-1-phenylpropane
γ-Phenylpropyl acetate
3-Phenylpropyl acetate
(3-Acetoxypropyl)benzene
1-Acetoxy-3-phenylpropane
3-Phenyl-1-propanol acetate
3-Phenyl-1-propyl acetate
Acetic acid 3-phenylpropyl ester
NSC 404453
Identifiers:
SMILES:
CC(=O)OCCCc1ccccc1
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
Key Properties
Boiling Point
87 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.02 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 | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0242 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 87 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 51.396000000000036 | RDKit |
