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3-(Benzyloxy)-1-Propanol
CAS: 4799-68-2 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4799-68-2
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
3-(Benzyloxy)-1-Propanol
1-Propanol, 3-(phenylmethoxy)-
1-Propanol, 3-(benzyloxy)-
3-(Phenylmethoxy)-1-propanol
1,3-Propanediol monobenzyl ether
3-(Benzyloxy)-1-propanol
1-(Benzyloxy)-3-propanol
3-Benzyloxypropanol
NSC 406922
3-[(Phenylmethyl)oxy]propan-1-ol
Identifiers:
SMILES:
OCCCOCc1ccccc1
InChI:
InChI=1S/C10H14O2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
Key Properties
Boiling Point
142 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.05 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 | 166.22 g/mol | CAS Common Chemistry |
| 166.099379688 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0484 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCOCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUCYABRIJPUVAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Benzyloxy)-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.5856 | RDKit |
| Molar Refractivity | 47.80080000000004 | RDKit |
