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Molecule
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
Identifiers
CAS Registry Number
93-92-5
SMILES
CC(=O)OC(C)c1ccccc1
InChI Key
QUMXDOLUJCHOAY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
Names and Synonyms
- 1-Phenylethyl Acetate Synonym
- Benzenemethanol, α-methyl-, 1-acetate Synonym
- Benzyl alcohol, α-methyl-, acetate Synonym
- Benzenemethanol, α-methyl-, acetate Synonym
- Gardeniol II Synonym
- Gardenol Synonym
- α-Methylbenzyl acetate Synonym
- α-Methylbenzyl alcohol, acetate Synonym
- Methyl phenyl carbinyl acetate Synonym
- sec-Phenylethyl acetate Synonym
- α-Phenylethyl acetate Synonym
- 1-Phenylethyl acetate Synonym
- Methylphenylcarbinol acetate Synonym
- sec-Phenethyl acetate Synonym
- Styrallyl acetate Synonym
- Styrylallyl acetate Synonym
- α-Phenethyl acetate Synonym
- 1-Acetoxy-1-phenylethane Synonym
- (±)-α-Phenethyl acetate Synonym
- dl-1-Phenylethyl acetate Synonym
- (±)-Styrallyl acetate Synonym
- α-Methylbenzenemethanol acetate Synonym
- (±)-α-Methylbenzyl acetate Synonym
- NSC 2397 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0715 g/cm3 @ 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 |
| 2.3107 | RDKit | |
| Molar Refractivity | 46.62300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
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 |
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200 ppm
180
160
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120
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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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Quick conversion
MW = 164.20 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
