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Molecule
3-(Allyloxy)-1,2-Propanediol
CAS: 123-34-2 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-34-2
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
123-34-2
SMILES
C=CCOCC(O)CO
InChI Key
PAKCOSURAUIXFG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2
Names and Synonyms
- 3-(Allyloxy)-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-(2-propen-1-yloxy)- Synonym
- 1,2-Propanediol, 3-(allyloxy)- Synonym
- 1,2-Propanediol, 3-(2-propenyloxy)- Synonym
- 3-(2-Propen-1-yloxy)-1,2-propanediol Synonym
- 1-(Allyloxy)-2,3-propanediol Synonym
- Glycerol α-monoallyl ether Synonym
- Glycerol α-allyl ether Synonym
- Glycerol 1-monoallyl ether Synonym
- Glycerin 1-allyl ether Synonym
- 3-(Allyloxy)-1,2-propanediol Synonym
- 1-Allyloxy-2,3-dihydroxypropane Synonym
- 3-(2-Propenyloxy)-1,2-propanediol Synonym
- NSC 59722 Synonym
- Glycerol 1-allyl ether Synonym
- Allyl chlorohydrin ether Synonym
- 1-O-Prop-2-enylglycerol Synonym
- 1-O-Allylglycerol Synonym
- α-Allyl glycerol ether Synonym
- 3-Prop-2-enoxypropane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.061 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC(O)COCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PAKCOSURAUIXFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -100--90 °C | CAS Common Chemistry |
| Name | 3-(Allyloxy)-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.4578000000000001 | RDKit |
| -0.4578 | RDKit | |
| Molar Refractivity | 34.10859999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 107-109 °C @ 4.3-4.5 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.
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MW = 132.16 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
