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Molecule
3-Phenoxy-1-Propanol
CAS: 6180-61-6 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6180-61-6
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
6180-61-6
SMILES
OCCCOc1ccccc1
InChI Key
AWVDYRFLCAZENH-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
Names and Synonyms
- 3-Phenoxy-1-Propanol Synonym
- 1-Propanol, 3-phenoxy- Synonym
- 3-Phenoxy-1-propanol Synonym
- 3-Phenoxypropanol Synonym
- 3-Phenoxypropyl alcohol Synonym
- 1-Phenoxy-3-propanol Synonym
- NSC 75459 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 | |
| Canonical SMILES | OCCCOC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AWVDYRFLCAZENH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Phenoxy-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.4478 | RDKit |
| Molar Refractivity | 43.63980000000003 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 | 160 °C @ 25 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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MW = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
