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2-Phenyl-1,3-Propanediol
CAS: 1570-95-2 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1570-95-2
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
2-Phenyl-1,3-Propanediol
1,3-Propanediol, 2-phenyl-
2-Phenyl-1,3-propanediol
NSC 78023
1,3-Hydroxy-2-phenylpropane
2-Phenyl-1,3-propandiol
Identifiers:
SMILES:
OCC(CO)c1ccccc1
InChI:
InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
Key Properties
Boiling Point
176 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
51.5-52.0 °C
CAS Common Chemistry
Density
1.12 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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1161 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 176 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(C=1C=CC=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPBDZXFJDMJLIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.5-52.0 °C | CAS Common Chemistry |
| Name | 2-Phenyl-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7548000000000001 | RDKit |
| Molar Refractivity | 43.354600000000026 | RDKit |
