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Molecule
1,3-Bis(Phenylmethoxy)-2-Propanol
CAS: 6972-79-8 · C17H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6972-79-8
- Molecular Formula
- C17H20O3
- Molecular Mass
- 272.34 g/mol
Identifiers
CAS Registry Number
6972-79-8
SMILES
OC(COCc1ccccc1)COCc1ccccc1
InChI Key
ARLSYSVVBAMYKA-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Bis(Phenylmethoxy)-2-Propanol Systematic Name
- 2-Propanol, 1,3-bis(phenylmethoxy)- Synonym
- 2-Propanol, 1,3-bis(benzyloxy)- Synonym
- 1,3-Bis(phenylmethoxy)-2-propanol Synonym
- 1,3-Dibenzyloxy-2-hydroxypropane Synonym
- 1,3-Di-O-benzylglycerol Synonym
- 1,3-Dibenzyloxy-2-propanol Synonym
- 1,3-Dibenzyl glycerol Synonym
- 1,3-O-Dibenzylglycerin Synonym
- 1,3-Dibenzylglycerin Synonym
- 1,3-Benzyloxy-2-propanol Synonym
- 1,3-Bis(benzyloxy)-2-propanol Synonym
- NSC 62583 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.34 g/mol | CAS Common Chemistry |
| 272.344 g/mol | RDKit | |
| 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 |
| 2.7809 | RDKit | |
| Molar Refractivity | 78.20280000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 272.1412445 g/mol | RDKit |
| Boiling Point | 226-227 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 272.34 g/mol. Edit any field — others recompute live.
