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Benzeneethanol, Α-Methyl-, 1-Acetate
CAS: 2114-33-2 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2114-33-2
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Benzeneethanol, Α-Methyl-, 1-Acetate
Benzeneethanol, α-methyl-, 1-acetate
Phenethyl alcohol, α-methyl-, acetate
Benzeneethanol, α-methyl-, acetate
2-Acetoxy-1-phenylpropane
1-Phenyl-2-propanol acetate
(2-Acetoxypropyl)benzene
NSC 30160
1-Benzylethyl acetate
1-Phenyl-2-propyl acetate
1-Phenylpropan-2-yl acetate
Identifiers:
SMILES:
CC(=O)OC(C)Cc1ccccc1
InChI:
InChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
Key Properties
Boiling Point
107-108 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.01 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 | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0081 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 107-108 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)CC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOHDWLZDQXQLJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneethanol, α-methyl-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1807 | RDKit |
| Molar Refractivity | 51.37400000000004 | RDKit |
