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Molecule
1-Phenoxy-2-Propanol
CAS: 770-35-4 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 770-35-4
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
770-35-4
SMILES
CC(O)COc1ccccc1
InChI Key
IBLKWZIFZMJLFL-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
Names and Synonyms
- 1-Phenoxy-2-Propanol Synonym
- 2-Propanol, 1-phenoxy- Synonym
- 1-Phenoxy-2-propanol Synonym
- Propylene phenoxetol Synonym
- 2-Phenoxy-1-methylethanol Synonym
- Phenoxyisopropanol Synonym
- β-Phenoxyisopropanol Synonym
- (±)-1-Phenoxy-2-propanol Synonym
- rac-1-Phenoxy-2-propanol Synonym
- NSC 24015 Synonym
- 2-Hydroxypropyl phenyl ether 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 | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0622 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 242.7 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBLKWZIFZMJLFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 1-Phenoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.4462 | RDKit |
| Molar Refractivity | 43.61780000000003 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 152.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
