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Molecule
3-(2-Propyn-1-Yloxy)-1,2-Propanediol
CAS: 13580-38-6 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13580-38-6
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
13580-38-6
SMILES
C#CCOCC(O)CO
InChI Key
WZGADLPIFFITSG-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-2-3-9-5-6(8)4-7/h1,6-8H,3-5H2
Names and Synonyms
- 3-(2-Propyn-1-Yloxy)-1,2-Propanediol Systematic Name
- 1,2-Propanediol, 3-(2-propyn-1-yloxy)- Synonym
- 1,2-Propanediol, 3-(2-propynyloxy)- Synonym
- 3-(2-Propyn-1-yloxy)-1,2-propanediol Synonym
- Monopropargylylglycerol ether Synonym
- 3-(2-Propynyloxy)-1,2-propanediol Synonym
- NSC 215123 Synonym
- 3-Propargyloxy-1,2-propanediol Synonym
- 3-Prop-2-ynoxypropane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1341 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CCOCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-2-3-9-5-6(8)4-7/h1,6-8H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZGADLPIFFITSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Propyn-1-yloxy)-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -1.0106000000000002 | RDKit |
| -1.0106 | RDKit | |
| Molar Refractivity | 32.744599999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 30 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 130.14 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
