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Phenethyl Acetate
CAS: 103-45-7 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-45-7
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Phenethyl Acetate
Acetic acid, 2-phenylethyl ester
Acetic acid, phenethyl ester
Phenethyl alcohol, acetate
Benzylcarbinyl acetate
Phenethyl acetate
β-Phenylethyl acetate
β-Phenethyl acetate
2-Phenylethyl acetate
2-Phenethyl acetate
Phenylethyl ethanoate
β-Phenylethanol acetate
NSC 71927
2-Phenylethanol acetate
Benzeneethanol acetate
Identifiers:
SMILES:
CC(=O)OCCc1ccccc1
InChI:
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Key Properties
Boiling Point
232.6 °C
CAS Common Chemistry
Melting Point
-31.1 °C
CAS Common Chemistry
Density
1.08 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 | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0765 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenethyl_acetate | CAS Common Chemistry |
| Boiling Point | 232.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.1 °C | CAS Common Chemistry |
| Name | 2-Phenylethyl acetate | CAS Common Chemistry |
| Phenethyl acetate | CAS Common Chemistry | |
| Heavy Atom Count | 12 | 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 | 1.7922 | RDKit |
| Molar Refractivity | 46.77900000000003 | RDKit |
