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| CAS No.: | 111-29-5 |
|---|---|
| Name: | 1,5-Pentanediol |
| Article Data: | 215 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H12O2 |
| Molecular Weight: | 104.149 |
| Synonyms: | 1,5-Pentamethylene glycol;NSC 5927;Pentamethylene glycol;Pentylene glycol;a,w-Pentanediol;w-Pentanediol;1,5-Dihydroxypentane; |
| EINECS: | 203-854-4 |
| Density: | 0.982 g/cm3 |
| Melting Point: | -18 °C |
| Boiling Point: | 238.999 °C at 760 mmHg |
| Flash Point: | 129.444 °C |
| Solubility: | miscible in water |
| Appearance: | clear colorless oily liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| Safety: | 24/25 |
| PSA: | 40.46000 |
| LogP: | 0.14130 |
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| Conditions | Yield |
|---|---|
| With trimethoxysilane; lithium methanolate In tetrahydrofuran for 0.5h; Ambient temperature; | 100% |
| With hydrogen In 1,2-dimethoxyethane at 80℃; under 60006 Torr; for 2h; Reagent/catalyst; | 87.7% |
| With sodium tetrahydroborate; C36H30F6N10Ni4O10(2+)*2C2F3O2(1-); zinc(II) chloride In tetrahydrofuran at 45℃; for 12h; | 79% |
- 500878-72-8
5-[(4-methoxy-phenyl)-diphenyl-methoxy]-pentan-1-ol
- 111-29-5
1 ,5-pentanediol
| Conditions | Yield |
|---|---|
| With methanol In chloroform-d1 for 0.25h; UV-irradiation; | 100% |
| With methanol Irradiation; |
| Conditions | Yield |
|---|---|
| With hydrogen In water at 120℃; under 150015 Torr; Compressed gas(es); | 98% |
| With methanol; dmap; aluminum oxide for 0.133333h; microwave irradiation; | 90% |
| With sodium tetrahydroborate In methanol at 20℃; for 1h; |
| Conditions | Yield |
|---|---|
| With silica gel; triethylamine In diethyl ether; Petroleum ether Substitution; Detrifluoroacetylation; | 96% |
- 132273-31-5
(5-Benzyloxy-pentyloxy)-diethyl-isopropyl-silane
- 111-29-5
1 ,5-pentanediol
| Conditions | Yield |
|---|---|
| With hydrogen; palladium dihydroxide In methanol at 26℃; for 6h; | 93% |
| Conditions | Yield |
|---|---|
| With hydrogen; sodium methylate; RuCl2(L-1) In tetrahydrofuran at 100℃; under 37503.8 Torr; for 2.5h; Product distribution / selectivity; | 93% |
| With hydrogen; sodium methylate; dichloro-bis-[2-(diphenylphosphino)ethylamine]ruthenium In tetrahydrofuran at 100℃; under 37503.8 Torr; for 2.5h; Product distribution / selectivity; | 72% |
| With Ag/SiO2; hydrogen In methanol at 99.84℃; under 750.075 Torr; for 12h; Microreactor; chemoselective reaction; | 100 %Chromat. |
- 111-29-5
1 ,5-pentanediol
| Conditions | Yield |
|---|---|
| With hydrogen; palladium dihydroxide In methanol under 760 Torr; for 2h; Ambient temperature; | 91% |
| Conditions | Yield |
|---|---|
| With hydrogen In water at 100℃; under 60006 Torr; for 24h; Temperature; Reagent/catalyst; Pressure; Time; | 90.2% |
| With hydrogen In ethylenediamine at 100℃; under 60006 Torr; for 2h; Reagent/catalyst; Solvent; Temperature; | 64.6% |
| With hydrogen at 285℃; under 112511 - 187519 Torr; for 5h; Reagent/catalyst; Temperature; Pressure; Time; Concentration; Inert atmosphere; Autoclave; | 57% |
A
- 111-29-5
1 ,5-pentanediol
B
- 83067-20-3
5-(tert-butyldimethyl-silyloxy)pentan-1-ol
| Conditions | Yield |
|---|---|
| With MCM-41 In methanol for 4h; Ambient temperature; | A 2% B 90% |
| With mesoporous silica MCM-41 In methanol at 20℃; for 4h; | A 2% B 90% |
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Consensus Reports
Specification
1. Introduction of 1,5-Pentanediol
1,5-Pentanediol with the CAS registry number of 111-29-5, is also named as 1,5-Dihydroxypentane. The product's categories are Alpha,omega-Alkanediols; Alpha,omega-Bifunctional Alkanes; Monofunctional & Alpha,omega-Bifunctional Alkanes. Besides, it is clear colorless oily liquid, which should be stored in tightly closed containers in a cool, dry place away from sources of ignition. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C5H12O2 and molecular weight is 104.15.
2. Properties of 1,5-Pentanediol
The other characteristics of 1,5-Pentanediol can be summarized as: (1)EINECS: 203-854-4; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.833; (6)ACD/KOC (pH 7.4): 11.833; (7)#H bond acceptors: 2; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.446; (11)Molar Refractivity: 28.283 cm3; (12)Molar Volume: 106.081 cm3; (13)Surface Tension: 38.673 dyne/cm; (14)Density: 0.982 g/cm3; (15)Flash Point: 129.444 °C; (16)Melting Point: -18 °C; (17)Enthalpy of Vaporization: 55.306 kJ/mol; (18)Boiling Point: 238.999 °C at 760 mmHg; (19)Vapour Pressure: 0.007 mmHg at 25 °C.
3. Structure Descriptors of 1,5-Pentanediol
(1)SMILES: C(CCO)CCO
(2)InChI: InChI=1/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
(3)InChIKey: ALQSHHUCVQOPAS-UHFFFAOYAE
4. Toxicity of 1,5-Pentanediol
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 4600mg/kg (4600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE WEAKNESS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 38(9), Pg. 14, 1973. |
| mouse | LD50 | intraperitoneal | 2250mg/kg (2250mg/kg) | Toxicology and Applied Pharmacology. Vol. 49, Pg. 385, 1979. | |
| mouse | LD50 | oral | 6300mg/kg (6300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE WEAKNESS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 38(9), Pg. 14, 1973. |
| rabbit | LD50 | oral | 6300mg/kg (6300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE WEAKNESS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 38(9), Pg. 14, 1973. |
| rabbit | LD50 | skin | > 20mL/kg (20mL/kg) | Union Carbide Data Sheet. Vol. 5/22/1959, | |
| rat | LD50 | oral | 2gm/kg (2000mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 23, Pg. 418, 1975. |
5. Preparation of 1,5-Pentanediol
1,5-Pentanediol can be prepared by hydrogenation of Glutaric acid and its derivatives. It also can be produced by Pentanedioic acid diethyl ester.
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This reaction needs LiAlH4. The yield is 61 %.
6. Use of 1,5-Pentanediol
1,5-Pentanediol can be used as plasticizer. It also can form polyesters that are used as emulsifying agents and resin intermediates. Similarly, it can react with 3,4-Dihydro-2H-pyran to get 5-Tetrahydropyran-2-yloxy-pentan-1-ol.
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