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1,3-Bis(Phenylmethoxy)-2-Propanol
CAS: 6972-79-8 | C17H20O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6972-79-8
Molecular Formula:
C17H20O3
Molecular Mass:
272.34 g/mol
Names and Synonyms:
1,3-Bis(Phenylmethoxy)-2-Propanol
2-Propanol, 1,3-bis(phenylmethoxy)-
2-Propanol, 1,3-bis(benzyloxy)-
1,3-Bis(phenylmethoxy)-2-propanol
1,3-Dibenzyloxy-2-hydroxypropane
1,3-Di-O-benzylglycerol
1,3-Dibenzyloxy-2-propanol
1,3-Dibenzyl glycerol
1,3-O-Dibenzylglycerin
1,3-Dibenzylglycerin
1,3-Benzyloxy-2-propanol
1,3-Bis(benzyloxy)-2-propanol
NSC 62583
Identifiers:
SMILES:
OC(COCc1ccccc1)COCc1ccccc1
InChI:
InChI=1S/C17H20O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
Key Properties
Boiling Point
226-227 °C @ Press: 13 Torr
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 |
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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 | 272.34 g/mol | CAS Common Chemistry |
| 272.344 g/mol | RDKit | |
| 272.1412445 g/mol | RDKit | |
| Boiling Point | 226-227 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(COCC=1C=CC=CC1)COCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H20O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ARLSYSVVBAMYKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Bis(phenylmethoxy)-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 2.780900000000001 | RDKit |
| Molar Refractivity | 78.20280000000005 | RDKit |
