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Molecule
Benzeneethanol, Α-Methyl-, 1-Acetate
CAS: 2114-33-2 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2114-33-2
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
2114-33-2
SMILES
CC(=O)OC(C)Cc1ccccc1
InChI Key
LOHDWLZDQXQLJA-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
Names and Synonyms
- Benzeneethanol, Α-Methyl-, 1-Acetate Synonym
- Benzeneethanol, α-methyl-, 1-acetate Synonym
- Phenethyl alcohol, α-methyl-, acetate Synonym
- Benzeneethanol, α-methyl-, acetate Synonym
- 2-Acetoxy-1-phenylpropane Synonym
- 1-Phenyl-2-propanol acetate Synonym
- (2-Acetoxypropyl)benzene Synonym
- NSC 30160 Synonym
- 1-Benzylethyl acetate Synonym
- 1-Phenyl-2-propyl acetate Synonym
- 1-Phenylpropan-2-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23100000000002 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0081 g/cm3 @ 20 °C | 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 |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.37400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 107-108 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 178.23 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
