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Molecule
(-)-3-Benzyloxy-1,2-Propanediol
CAS: 17325-85-8 · C10H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17325-85-8
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
17325-85-8
SMILES
OC[C@H](O)COCc1ccccc1
InChI Key
LWCIBYRXSHRIAP-JTQLQIEISA-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/t10-/m0/s1
Names and Synonyms
- (-)-3-Benzyloxy-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-(phenylmethoxy)-, (2S)- Synonym
- 1,2-Propanediol, 3-(benzyloxy)-, D- Synonym
- 1,2-Propanediol, 3-(phenylmethoxy)-, (S)- Synonym
- (2S)-3-(Phenylmethoxy)-1,2-propanediol Synonym
- D-1-Benzylglycerol Synonym
- 1-O-Benzyl-sn-glycerol Synonym
- (S)-3-(Benzyloxy)-1,2-propanediol Synonym
- (S)-1-O-Benzylglycerol Synonym
- (-)-3-Benzyloxy-1,2-propanediol Synonym
- (2S)-3-Benzyloxypropane-1,2-diol Synonym
- 1,2-Propanediol 3-(phenylmethoxy)-, (2S)- Synonym
- (S)-(-)-3-Benzyloxy-1,2-propanediol Synonym
- (2S)-3-Phenylmethoxypropane-1,2-diol 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 | |
| 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/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWCIBYRXSHRIAP-JTQLQIEISA-N | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
