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Phenylacetylcarbinol
CAS: 1798-60-3 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1798-60-3
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
Phenylacetylcarbinol
2-Propanone, 1-hydroxy-1-phenyl-, (1R)-
2-Propanone, 1-hydroxy-1-phenyl-, (R)-
(1R)-1-Hydroxy-1-phenyl-2-propanone
D-(-)-Phenylacetylcarbinol
D-(-)-1-Hydroxy-1-phenylpropanone
l-Phenylacetylcarbinol
PAC
D-(-)-1-Phenyl-1-hydroxy-2-propanone
(R)-Phenylacetylcarbinol
(R)-1-Hydroxy-1-phenyl-2-propanone
(-)-(1R)-1-Hydroxy-1-phenyl-2-propanone
(R)-1-Hydroxy-1-phenylpropanone
(1R)-1-Phenyl-1-hydroxypropan-2-one
(R)-Hydroxy-1-Phenyl-2-propanedione
(R)-1-Hydroxy-1-phenyl-2-propanone
(1R)-1-Hydroxy-1-phenylpropan-2-one
Identifiers:
SMILES:
CC(=O)[C@H](O)c1ccccc1
InChI:
InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1
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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylacetylcarbinol | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBFFNPODXBJBPW-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (R)-Phenylacetylcarbinol | CAS Common Chemistry |
| Phenylacetylcarbinol | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.309 | RDKit |
| Molar Refractivity | 42.08280000000003 | RDKit |
