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1,5-Pentanediol
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Name

1,5-Pentanediol

 EINECS 203-854-4
CAS No. 111-29-5 Density 0.982 g/cm3
PSA 40.46000 LogP 0.14130
Solubility miscible in water Melting Point -18 °C
Formula C5H12O2 Boiling Point 238.999 °C at 760 mmHg
Molecular Weight 104.149 Flash Point 129.444 °C
Transport Information N/A Appearance clear colorless oily liquid
Safety 24/25 Risk Codes  Xn:Harmful;
Molecular Structure Molecular Structure of 111-29-5 (1,5-Pentanediol) Hazard Symbols Xn
Synonyms

1,5-Pentamethylene glycol;NSC 5927;Pentamethylene glycol;Pentylene glycol;a,w-Pentanediol;w-Pentanediol;1,5-Dihydroxypentane;

Article Data 215

1,5-Pentanediol Synthetic route

542-28-9

3,4,5,6-tetrahydro-2H-pyran-2-one

111-29-5

1 ,5-pentanediol

Conditions
ConditionsYield
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
ConditionsYield
With methanol In chloroform-d1 for 0.25h; UV-irradiation;100%
With methanol Irradiation;
111-30-8

Glutaraldehyde

111-29-5

1 ,5-pentanediol

Conditions
ConditionsYield
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;
453-44-1

1,5-bis-trifluoroacetoxy-pentane

111-29-5

1 ,5-pentanediol

Conditions
ConditionsYield
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
ConditionsYield
With hydrogen; palladium dihydroxide In methanol at 26℃; for 6h;93%
1119-40-0

Dimethyl glutarate

111-29-5

1 ,5-pentanediol

Conditions
ConditionsYield
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.

(5-benzyloxy-pentyloxy)-tert-butyl-dimethyl-silane

111-29-5

1 ,5-pentanediol

Conditions
ConditionsYield
With hydrogen; palladium dihydroxide In methanol under 760 Torr; for 2h; Ambient temperature;91%
97-99-4

Tetrahydrofurfuryl alcohol

111-29-5

1 ,5-pentanediol

Conditions
ConditionsYield
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%

1-tert-butyldimethylsilyloxy-5-triethylsilyloxypentane

A

111-29-5

1 ,5-pentanediol

B

83067-20-3

5-(tert-butyldimethyl-silyloxy)pentan-1-ol

Conditions
ConditionsYield
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%
110-94-1

1,5-pentanedioic acid

A

111-29-5

1 ,5-pentanediol

B

71-41-0

pentan-1-ol

C

109-52-4

valeric acid

Conditions
ConditionsYield
With hydrogen In water at 130℃; under 37503.8 Torr; for 12h; Pressure; Reagent/catalyst; Autoclave;A 90%
B 4%
C 5%

1,5-Pentanediol Consensus Reports

1,5-PENTANEDIOL is reported in EPA TSCA Inventory.

1,5-Pentanediol 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.


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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