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1-Phenylethyl Acetate
CAS: 93-92-5 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-92-5
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
1-Phenylethyl Acetate
Benzenemethanol, α-methyl-, 1-acetate
Benzyl alcohol, α-methyl-, acetate
Benzenemethanol, α-methyl-, acetate
Gardeniol II
Gardenol
α-Methylbenzyl acetate
α-Methylbenzyl alcohol, acetate
Methyl phenyl carbinyl acetate
sec-Phenylethyl acetate
α-Phenylethyl acetate
1-Phenylethyl acetate
Methylphenylcarbinol acetate
sec-Phenethyl acetate
Styrallyl acetate
Styrylallyl acetate
α-Phenethyl acetate
1-Acetoxy-1-phenylethane
(±)-α-Phenethyl acetate
dl-1-Phenylethyl acetate
(±)-Styrallyl acetate
α-Methylbenzenemethanol acetate
(±)-α-Methylbenzyl acetate
NSC 2397
Identifiers:
SMILES:
CC(=O)OC(C)c1ccccc1
InChI:
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
Key Properties
Boiling Point
222 °C
CAS Common Chemistry
Density
1.07 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 | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0715 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUMXDOLUJCHOAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenylethyl 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 | 2.3107000000000006 | RDKit |
| Molar Refractivity | 46.62300000000003 | RDKit |
