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| CAS No.: | 504-63-2 |
|---|---|
| Name: | 1,3-Propanediol |
| Article Data: | 339 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H8O2 |
| Molecular Weight: | 76.0953 |
| Synonyms: | 1,3-Dihydroxypropane;1,3-Propylene glycol;1,3-Propylenediol;2-Deoxyglycerol;Bio-PDO;NSC 65426;PG;Trimethylene glycol;Zemea;b-Propylene glycol;w-Propanediol; |
| EINECS: | 207-997-3 |
| Density: | 1.041 g/cm3 |
| Melting Point: | -32 °C |
| Boiling Point: | 214.4 °C at 760 mmHg |
| Flash Point: | 79.4 °C |
| Solubility: | 100 g/L in water |
| Appearance: | clear oily liquid |
| Hazard Symbols: | Xi |
| Risk Codes: | 38 |
| Safety: | 23-24/25 |
| PSA: | 40.46000 |
| LogP: | -0.63890 |
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| Conditions | Yield |
|---|---|
| With Strong acid resin at 100℃; for 1h; Temperature; Reagent/catalyst; | 99.2% |
| With phosphoric acid; hydrogen iodide; sodium iodide at 105℃; Reagent/catalyst; Autoclave; | 88% |
| With water; sulfuric acid at 190℃; for 10h; Product distribution / selectivity; |
| Conditions | Yield |
|---|---|
| With [carbonylchlorohydrido{bis[2-(diphenylphosphinomethyl)ethyl]amino}ethylamino] ruthenium(II); potassium tert-butylate; hydrogen In tetrahydrofuran at 140℃; under 38002.6 Torr; for 2h; Pressure; Autoclave; | 99% |
| With zinc bis(2,4-pentanedionate) monohydrate In benzene at 70℃; for 3h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With A35 resin acid at 100℃; for 2h; Temperature; Reagent/catalyst; | A n/a B 98% |
| Conditions | Yield |
|---|---|
| With hexaethylene glycol bis(3-hexaethylene glycol imidazolium) dimesylate; potassium carbonate In water at 100℃; for 1h; Green chemistry; chemoselective reaction; | 96% |
| With water; potassium carbonate at 90℃; for 0.5h; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With hydrogen In water at 190℃; under 31029.7 Torr; Temperature; Pressure; Reagent/catalyst; | 95% |
| With 1,3-dimethyl-2-imidazolidinone; hydrogen at 170℃; under 60006 Torr; for 20h; Reagent/catalyst; Large scale; | 87% |
| With hydrogen at 119.84℃; under 60006 Torr; for 1h; Autoclave; | 33% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; nickel In water | 95% |
| With hydrogen at 80℃; under 15001.5 Torr; for 2h; Catalytic behavior; Reagent/catalyst; Green chemistry; | 76.9% |
| Hydrogenation; |
| Conditions | Yield |
|---|---|
| With sodium hydrogen sulfate; silica gel In dichloromethane; isopropyl alcohol at 20℃; for 5h; | 95% |
| Conditions | Yield |
|---|---|
| With sodium hydrogen sulfate; silica gel In dichloromethane; isopropyl alcohol at 20℃; for 3h; | 92% |
A
- 73842-99-6
3-tert-butyldimethylsilyloxy-1-propanol
B
- 504-63-2
trimethyleneglycol
| Conditions | Yield |
|---|---|
| With MCM-41 In methanol for 4h; Ambient temperature; | A 91% B 3% |
| With mesoporous silica MCM-41 In methanol at 20℃; for 4h; | A 91% B 3% |
| Conditions | Yield |
|---|---|
| With borohydride exchange resin In methanol Ambient temperature; | 90% |
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Chemistry
Molecule structure of 1,3-Propanediol (CAS NO.504-63-2):
IUPAC Name: Propane-1,3-diol
Molecular Weight: 76.09442 g/mol
Molecular Formula: C3H8O2
Density: 1.041 g/cm3
Melting Point: -32 °C
Boiling Point: 214.4 °C at 760 mmHg
Flash Point: 79.4 °C
Index of Refraction: 1.433
Molar Refractivity: 19.01 cm3
Molar Volume: 73 cm3
Surface Tension: 41 dyne/cm
Enthalpy of Vaporization: 52.42 kJ/mol
Vapour Pressure: 0.0343 mmHg at 25 °C
Water Solubility: 100 g/L
XLogP3: -1
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 76.05243
MonoIsotopic Mass: 76.05243
Topological Polar Surface Area: 40.5
Heavy Atom Count: 5
Canonical SMILES: C(CO)CO
InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
EINECS: 207-997-3
Product Categories: alpha,omega-Alkanediols; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes; Cell culture
Uses
1,3-Propanediol (CAS NO.504-63-2) is a solvent and used as an wood paint and antifreeze. It mainly used as a building block in the production of polymers. It also can be formulated into a variety of industrial products including composites, coatings, laminates, moldings, aliphatic polyesters.
Production
1,3-Propanediol may be chemically made by the hydration of acrolein, or by the hydroformylation of ethylene oxide to afford 3-hydroxypropionaldehyde. The aldehyde is hydrogenated to give 1,3-propanediol.
Toxicity Data With Reference
| 1. | dnd-rat-orl 2100 mg/kg/10W-C | CBINA8 Chemico-Biological Interactions. 50 (1984),87. | ||
| 2. | orl-rat LDLo:10 g/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 72 (1941),227. | ||
| 3. | ims-rat LDLo:6 g/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 72 (1941),227. | ||
| 4. | orl-mus LD50:4773 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 49 (1979),385. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Statements: 23-24/25
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: TY2010000
HS Code: 29053980
Mildly toxic by ingestion. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. See also 1,2-PROPANEDIOL.
Specification
1,3-Propanediol (CAS NO.504-63-2) is also named as 1,3-Dihydroxypropane ; 1,3-Propylene glycol ; 1,3-Propylenediol ; 2-(Hydroxymethyl)ethanol ; 2-Deoxyglycerol ; 4-01-00-02493 (Beilstein Handbook Reference) ; AI3-01851 ; BRN 0969155 ; NSC 65426 ; PG ; Trimethylene glycol ; beta-Propylene glycol ; omega-Propanediol . 1,3-Propanediol (CAS NO.504-63-2) is clear oily liquid.