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Molecule
3-Phenoxy-1,2-Propanediol
CAS: 538-43-2 · C9H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-43-2
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
538-43-2
SMILES
OCC(O)COc1ccccc1
InChI Key
FNQIYTUXOKTMDM-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
Names and Synonyms
- 3-Phenoxy-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-phenoxy- Synonym
- 3-Phenoxy-1,2-propanediol Synonym
- Antodyne Synonym
- Glycerol α-monophenyl ether Synonym
- Phenol glyceryl ether Synonym
- Glycerol α-phenyl ether Synonym
- Phenylglyceryl ether Synonym
- 1-Phenoxy-2,3-propanediol Synonym
- α-Phenyl monoglyceryl ether Synonym
- 2,3-Dihydroxypropyl phenyl ether Synonym
- 1,2-Dihydroxy-3-phenoxypropane Synonym
- 1-Phenoxymethyl-1,2-ethanediol Synonym
- NSC 406489 Synonym
- 3-Phenoxy-1,2-propoanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.19200000000004 g/mol | RDKit | |
| 168.192 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.225 g/cm3 @ 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 |
| 0.4186 | RDKit | |
| Molar Refractivity | 45.02960000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 168.19 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
