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Molecule
3-(Benzyloxy)-1,2-Propanediol
CAS: 13071-59-5 · C10H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13071-59-5
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
13071-59-5
SMILES
OCC(O)COCc1ccccc1
InChI Key
LWCIBYRXSHRIAP-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
Names and Synonyms
- 3-(Benzyloxy)-1,2-Propanediol Systematic Name
- 1,2-Propanediol, 3-(phenylmethoxy)- Synonym
- 1,2-Propanediol, 3-(benzyloxy)- Synonym
- 3-(Phenylmethoxy)-1,2-propanediol Synonym
- 1-O-Benzylglycerol Synonym
- 3-(Benzyloxy)-1,2-propanediol Synonym
- Glycerol α-monobenzyl ether Synonym
- (RS)-3-(Benzyloxy)-1,2-propanediol Synonym
- (±)-1-O-Benzylglycerol Synonym
- DL-α-O-Benzylglycerol Synonym
- Glycerol 1-benzyl ether Synonym
- Glycerin 1-monobenzyl ether Synonym
- NSC 74241 Synonym
- (±)-3-(Benzyloxy)-1,2-propanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21900000000005 g/mol | RDKit | |
| 182.219 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.130 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC(O)COCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LWCIBYRXSHRIAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62.7-63.4 °C | CAS Common Chemistry |
| Name | 3-(Benzyloxy)-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.5563999999999998 | RDKit |
| 0.5564 | RDKit | |
| Molar Refractivity | 49.19060000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 182.094294308 g/mol | RDKit |
| Boiling Point | 164-166 °C @ 2 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 = 182.22 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
