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Molecule
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
Identifiers
CAS Registry Number
1570-95-2
SMILES
OCC(CO)c1ccccc1
InChI Key
BPBDZXFJDMJLIB-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
Names and Synonyms
- 2-Phenyl-1,3-Propanediol Synonym
- 1,3-Propanediol, 2-phenyl- Synonym
- 2-Phenyl-1,3-propanediol Synonym
- NSC 78023 Synonym
- 1,3-Hydroxy-2-phenylpropane Synonym
- 2-Phenyl-1,3-propandiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1161 g/cm3 @ 19 °C | 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 |
| 0.7548 | RDKit | |
| Molar Refractivity | 43.354600000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 176 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 152.19 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
