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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 Weight:
152.19299999999998 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 40.46 Ų | RDKit |
| Physical Properties | LogP | 0.7548000000000001 | RDKit |
| molecular_mass | 152.19 g/mol | Legacy Database | |
| density | 1.12 g/cm³ | Legacy Database | |
| cas-boiling-point | 176 °C @ Press: 13 Torr | Legacy Database | |
| cas-canonical-smile | OCC(C=1C=CC=CC1)CO | Legacy Database | |
| cas-density | 1.1161 g/cm3 @ Temp: 19 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2 | Legacy Database | |
| cas-inchi-key | InChIKey=BPBDZXFJDMJLIB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 51.5-52.0 °C | Legacy Database | |
| cas-name | 2-Phenyl-1,3-propanediol | Legacy Database | |
| Molar | Molar Refractivity | 43.354600000000026 | RDKit |
