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2-(Phenylmethoxy)-1,3-Propanediol
CAS: 14690-00-7 | C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14690-00-7
Molecular Formula:
C10H14O3
Molecular Mass:
182.22 g/mol
Names and Synonyms:
2-(Phenylmethoxy)-1,3-Propanediol
1,3-Propanediol, 2-(phenylmethoxy)-
1,3-Propanediol, 2-(benzyloxy)-
2-(Phenylmethoxy)-1,3-propanediol
2-O-Benzylglycerol
2-(Benzyloxy)-1,3-propanediol
Identifiers:
SMILES:
OCC(CO)OCc1ccccc1
InChI:
InChI=1S/C10H14O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
Key Properties
Boiling Point
185-187 °C @ Press: 10.0 Torr
CAS Common Chemistry
Melting Point
38.5-40.0 °C
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 | 182.22 g/mol | CAS Common Chemistry |
| 182.21900000000002 g/mol | RDKit | |
| 182.094294308 g/mol | RDKit | |
| Boiling Point | 185-187 °C @ Press: 10.0 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(OCC=1C=CC=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UDIPIOHLDFSMLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.5-40.0 °C | CAS Common Chemistry |
| Name | 2-(Phenylmethoxy)-1,3-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 |
| Molar Refractivity | 49.19060000000004 | RDKit |
