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Molecule
3-(Benzyloxy)-1-Propanol
CAS: 4799-68-2 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4799-68-2
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
4799-68-2
SMILES
OCCCOCc1ccccc1
InChI Key
FUCYABRIJPUVAT-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(Benzyloxy)-1-Propanol Synonym
- 1-Propanol, 3-(phenylmethoxy)- Synonym
- 1-Propanol, 3-(benzyloxy)- Synonym
- 3-(Phenylmethoxy)-1-propanol Synonym
- 1,3-Propanediol monobenzyl ether Synonym
- 3-(Benzyloxy)-1-propanol Synonym
- 1-(Benzyloxy)-3-propanol Synonym
- 3-Benzyloxypropanol Synonym
- NSC 406922 Synonym
- 3-[(Phenylmethyl)oxy]propan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0484 g/cm3 @ 18 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
| Boiling Point | 142 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 166.22 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
