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3-Phenoxy-1,2-Propanediol
CAS: 538-43-2 | C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-43-2
Molecular Formula:
C9H12O3
Molecular Mass:
168.19 g/mol
Names and Synonyms:
3-Phenoxy-1,2-Propanediol
1,2-Propanediol, 3-phenoxy-
3-Phenoxy-1,2-propanediol
Antodyne
Glycerol α-monophenyl ether
Phenol glyceryl ether
Glycerol α-phenyl ether
Phenylglyceryl ether
1-Phenoxy-2,3-propanediol
α-Phenyl monoglyceryl ether
2,3-Dihydroxypropyl phenyl ether
1,2-Dihydroxy-3-phenoxypropane
1-Phenoxymethyl-1,2-ethanediol
NSC 406489
3-Phenoxy-1,2-propoanediol
Identifiers:
SMILES:
OCC(O)COc1ccccc1
InChI:
InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
Key Properties
Boiling Point
129-142 °C
CAS Common Chemistry
Melting Point
67.5 °C
CAS Common Chemistry
Density
1.23 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 | 168.19 g/mol | CAS Common Chemistry |
| 168.19200000000004 g/mol | RDKit | |
| 168.078644244 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.225 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 129-142 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(O)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FNQIYTUXOKTMDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5 °C | CAS Common Chemistry |
| Name | 3-Phenoxy-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.41860000000000014 | RDKit |
| Molar Refractivity | 45.02960000000003 | RDKit |
