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4-Ethylphenyl Acetate
CAS: 3245-23-6 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3245-23-6
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
4-Ethylphenyl Acetate
Phenol, 4-ethyl-, 1-acetate
Phenol, p-ethyl-, acetate
Phenol, 4-ethyl-, acetate
p-Ethylphenyl acetate
4-Ethylphenyl acetate
4-Acetoxyethylbenzene
NSC 6705
Identifiers:
SMILES:
CCc1ccc(OC(C)=O)cc1
InChI:
InChI=1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
109-124 °C @ Press: 13 Torr
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 |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 109-124 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANMYMLIUCWWISO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethylphenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1742999999999997 | RDKit |
| Molar Refractivity | 47.129000000000026 | RDKit |
