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1-Phenoxy-2-Propanol
CAS: 770-35-4 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
770-35-4
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
1-Phenoxy-2-Propanol
2-Propanol, 1-phenoxy-
1-Phenoxy-2-propanol
Propylene phenoxetol
2-Phenoxy-1-methylethanol
Phenoxyisopropanol
β-Phenoxyisopropanol
(±)-1-Phenoxy-2-propanol
rac-1-Phenoxy-2-propanol
NSC 24015
2-Hydroxypropyl phenyl ether
Identifiers:
SMILES:
CC(O)COc1ccccc1
InChI:
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
Key Properties
Boiling Point
242.7 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.06 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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0622 g/cm3 @ Temp: 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 | RDKit |
