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Molecule
4-Ethylphenyl Acetate
CAS: 3245-23-6 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3245-23-6
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
3245-23-6
SMILES
CCc1ccc(OC(C)=O)cc1
InChI Key
ANMYMLIUCWWISO-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3
Names and Synonyms
- 4-Ethylphenyl Acetate Systematic Name
- Phenol, 4-ethyl-, 1-acetate Synonym
- Phenol, p-ethyl-, acetate Synonym
- Phenol, 4-ethyl-, acetate Synonym
- p-Ethylphenyl acetate Synonym
- 4-Ethylphenyl acetate Synonym
- 4-Acetoxyethylbenzene Synonym
- NSC 6705 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| 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 |
| 2.1743 | RDKit | |
| Molar Refractivity | 47.129000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 109-124 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
