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3-(Allyloxy)-1,2-Propanediol
CAS: 123-34-2 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-34-2
Molecular Formula:
C6H12O3
Molecular Mass:
132.16 g/mol
Names and Synonyms:
3-(Allyloxy)-1,2-Propanediol
1,2-Propanediol, 3-(2-propen-1-yloxy)-
1,2-Propanediol, 3-(allyloxy)-
1,2-Propanediol, 3-(2-propenyloxy)-
3-(2-Propen-1-yloxy)-1,2-propanediol
1-(Allyloxy)-2,3-propanediol
Glycerol α-monoallyl ether
Glycerol α-allyl ether
Glycerol 1-monoallyl ether
Glycerin 1-allyl ether
3-(Allyloxy)-1,2-propanediol
1-Allyloxy-2,3-dihydroxypropane
3-(2-Propenyloxy)-1,2-propanediol
NSC 59722
Glycerol 1-allyl ether
Allyl chlorohydrin ether
1-O-Prop-2-enylglycerol
1-O-Allylglycerol
α-Allyl glycerol ether
3-Prop-2-enoxypropane-1,2-diol
Identifiers:
SMILES:
C=CCOCC(O)CO
InChI:
InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2
Key Properties
Boiling Point
107-109 °C @ Press: 4.3-4.5 Torr
CAS Common Chemistry
Melting Point
-100--90 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.061 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 107-109 °C @ Press: 4.3-4.5 Torr | 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 |
| Molar Refractivity | 34.10859999999999 | RDKit |
