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3-Phenoxy-1-Propanol
CAS: 6180-61-6 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6180-61-6
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
3-Phenoxy-1-Propanol
1-Propanol, 3-phenoxy-
3-Phenoxy-1-propanol
3-Phenoxypropanol
3-Phenoxypropyl alcohol
1-Phenoxy-3-propanol
NSC 75459
Identifiers:
SMILES:
OCCCOc1ccccc1
InChI:
InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
Key Properties
Boiling Point
160 °C @ Press: 25 Torr
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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 25 Torr | CAS Common Chemistry |
| 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 | RDKit |
