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Cas Database |
| Name |
3-Prop-2-ynoxypropane-1,2-diol |
EINECS | 237-012-2 |
| CAS No. | 13580-38-6 | Density | 1.151 g/cm3 |
| PSA | 49.69000 | LogP | -1.01060 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H10O3 | Boiling Point | 268.666 °C at 760 mmHg |
| Molecular Weight | 130.144 | Flash Point | 116.285 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,2-Propanediol,3-(2-propynyloxy)- (8CI,9CI);3-(2-Propynyloxy)-1,2-propanediol;Monopropargylylglycerol ether;NSC 215123;Propargyl-oxo-propane-2,3-dihydroxy; |
Article Data | 10 |
3-Prop-2-ynoxypropane-1,2-diol Synthetic route
- 18180-30-8
prop-2-ynyloxymethyl-oxirane
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
| Conditions | Yield |
|---|---|
| With water at 100℃; | 96% |
- 106-96-7
propargyl bromide
- 100-79-8
(R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
| Conditions | Yield |
|---|---|
| Stage #1: propargyl bromide; (R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol With sodium hydride In tetrahydrofuran Reflux; Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water at 20℃; for 8h; | 90% |
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
| Conditions | Yield |
|---|---|
| With hydrogenchloride In tetrahydrofuran at 20℃; | 75% |
| With hydrogenchloride; water In tert-butyl methyl ether at 20 - 25℃; for 6h; Inert atmosphere; Industry scale; | 85 %Chromat. |
| With methanol |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide | 51% |
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
- 18162-48-6
tert-butyldimethylsilyl chloride
| Conditions | Yield |
|---|---|
| With 1H-imidazole In N,N-dimethyl-formamide | 80% |
- 7681-52-9
sodium hypochlorite
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
| Conditions | Yield |
|---|---|
| With sodium hydroxide; Ki; aqueous H2SO4 In water | 76% |
| With sodium hydroxide; Ki; aqueous H2SO4 In water | 76% |
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
- 616-38-6
carbonic acid dimethyl ester
- 949015-02-5
4‐((prop‐2‐yn‐1‐yloxy)methyl)‐1,3‐dioxolan‐2‐one
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide at 180℃; under 8250.83 Torr; for 0.05h; Flow reactor; | 69% |
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
- 76-83-5
trityl chloride
| Conditions | Yield |
|---|---|
| With dmap; triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere; | 66% |
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
- 57-10-3
1-hexadecylcarboxylic acid
| Conditions | Yield |
|---|---|
| With dmap; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 0 - 20℃; for 16h; Steglich Esterification; | 51% |
- 143-07-7
lauric acid
- 13580-38-6
3-(prop-2-yn-1-yloxy)propan-1,2-diol
| Conditions | Yield |
|---|---|
| With dmap; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 0 - 20℃; for 16h; Steglich Esterification; | 48% |
3-Prop-2-ynoxypropane-1,2-diol Specification
The 3-Prop-2-ynoxypropane-1,2-diol, with the CAS registry number 13580-38-6, is also known as 1,2-Propanediol, 3-(2-propyn-1-yloxy)-. Its EINECS registry number is 237-012-2. This chemical's molecular formula is C6H10O3 and molecular weight is 130.14. What's more, its systematic name is called 3-(2-Propyn-1-yloxy)-1,2-propanediol.
Physical properties about 3-Prop-2-ynoxypropane-1,2-diol are: (1)ACD/LogP: -0.5; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.50; (4)ACD/LogD (pH 7.4): -0.50; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 12.74; (8)ACD/KOC (pH 7.4): 12.74; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 32.448 cm3; (15)Molar Volume: 113.091 cm3; (16)Polarizability: 12.863×10-24cm3; (17)Surface Tension: 49.76 dyne/cm; (18)Density: 1.151 g/cm3; (19)Flash Point: 116.285 °C; (20)Enthalpy of Vaporization: 58.842 kJ/mol; (21)Boiling Point: 268.666 °C at 760 mmHg; (22)Vapour Pressure: 0.00100 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OCC(O)COCC#C
(2) InChI: InChI=1S/C6H10O3/c1-2-3-9-5-6(8)4-7/h1,6-8H,3-5H2
(3) InChIKey: WZGADLPIFFITSG-UHFFFAOYSA-N
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