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| CAS No.: | 115-77-5 |
|---|---|
| Name: | Pentaerythritol |
| Article Data: | 119 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C5H12O4 |
| Molecular Weight: | 136.148 |
| Synonyms: | Pentaerythritol Tech Grade;Tetrahydroxymethylmethane;1,3-propanediol, 2,2-bis(hydroxymethyl)-;Methane tetramethylol;Pentaerythrite;Pentaerythritol(PE);Pentaerythritol, technical grade;Petaerythritol;Mo-pentaerythritol;New plasticizer Polyol benzoate;Sell Pentaerythritol;pentaerythritol (mono-penta);Mono- Pentaerythritol;Pentaerythritol;;Pentaerythritol(Micronized);Pentaerythritol for Sale;Pentaerithritol;Penetek;Pentek;1,3-Propanediol, 2, 2-bis (hydroxymethyl)-;2,2-bis(hydroxymethyl)propane-1,3-diol;Tetramethylolmethane;1,3-Propanediol,2,2-bis(hydroxymethyl)-;2,2-Bishydroxymethyl-1,3-propanediol;Tetrakis(hydroxymethyl)methane;Mono Pentaerythritol; |
| EINECS: | 204-104-9 |
| Density: | 1.396 g/cm3 |
| Melting Point: | 260.5 °C |
| Boiling Point: | 380.4 °C at 760 mmHg |
| Flash Point: | 200.1 °C |
| Solubility: | 1 g/18 mL (15 °C) in water |
| Appearance: | white crystalline solid |
| Hazard Symbols: | N/A |
| Risk Codes: | 33 |
| Safety: | 24/25 |
| Transport Information: | N/A |
| PSA: | 80.92000 |
| LogP: | -2.05800 |
formaldehyd
formic acid
acetaldehyde
A
Pentaerythritol
B
Dipentaerythritol
C
sodium formate
| Conditions | Yield |
|---|---|
| Stage #1: formaldehyd; acetaldehyde With sodium hydroxide at 45 - 65℃; under 1500.15 Torr; for 1.38333h; Inert atmosphere; Stage #2: formic acid pH=6; Product distribution / selectivity; | A 87.4% B 5% C 99.7% |
| Conditions | Yield |
|---|---|
| Stage #1: formaldehyd; acetaldehyde With sodium hydroxide In water Stage #2: With formic acid In water pH=5.7; Product distribution / selectivity; | 90% |
| With ortho-tungstic acid; calcium hydroxide In water at 30 - 48℃; for 1.16667h; Reagent/catalyst; | 7.7% |
| With sodium hydroxide at 10℃; for 4.16667h; Product distribution; pH=12.7; different reaction times; |
Formaldehyd-bis(pentaerythrityl)acetal
A
5,5-bis-hydroxymethyl-[1,3]dioxane
B
Pentaerythritol
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 80℃; for 2h; Title compound not separated from byproducts; | A 33.8 % Chromat. B 65% |
| With hydrogenchloride at 80℃; for 0.166667h; Title compound not separated from byproducts; | A 9.3 % Chromat. B 88.6 % Chromat. |
| With hydrogenchloride at 60℃; for 2h; Product distribution; further temperatures: 23, 40, 80 deg C; different times: 10, 20, 30, 60, 120 min; | A 21.9 % Chromat. B 76.8 % Chromat. |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; water |
| Conditions | Yield |
|---|---|
| With lead(II) hydroxide on calcium carbonate; water | |
| With calcium hydroxide; water |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; water in mehreren Stufen; |
pentaerythritol bisacetate
A
Pentaerythritol
B
pentaerythritol triacetate
C
pentaerythritol tetracetate
| Conditions | Yield |
|---|---|
| beim Aufbewahren; |
formaldehyd
acetaldehyde
A
Pentaerythritol
B
Formaldehyd-bis(pentaerythrityl)acetal
| Conditions | Yield |
|---|---|
| With methyllithium Title compound not separated from byproducts; | |
| With methyllithium; ethyl acetate 2) 1 h, reflux; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; | |
| als Nebenprodukt bei der Darstellung von Pentaerythrit; Isolierung aus technischen Pentaerytrit; |
| Conditions | Yield |
|---|---|
| With alkali Trennung ueber die Salpersaeureester; | |
| With alkali Trennung von Pentaerythrit ueber die Salpetersaeureester; | |
| With calcium hydroxide; water at 20℃; |
| Conditions | Yield |
|---|---|
| With calcium hydroxide; water |
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*Required Fields
The pentaerythritol, with the CAS registry number 115-77-5,is also known as Tetrakis(hydroxymethyl)methane; 2,2-Bis(hydroxymethyl)-1,3-propanediol. It belongs to the product categories of Inorganic & organic chemicals;Organics. Its EINECS number is 204-104-9. This chemical's molecular formula is C5H12O4 and molecular weight is 136.15. What's more,Its systematic name is pentaerythritol.It is a odorless white solid,sinks and mixes slowly with water,stable,incompatible with strong acids,strong oxidizing agents, acid chlorides, acid anhydrides,combustible.It is danger of cumulative effects, so you should avoid contact with skin and eyes.
Physical properties about pentaerythritol are:
(1)ACD/LogP: -2.592; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.59; (4)ACD/LogD (pH 7.4): -2.59; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 31.319 cm3; (14)Molar Volume: 101.141 cm3; (15)Surface Tension: 70.5199966430664 dyne/cm; (16)Density: 1.346 g/cm3; (17)Flash Point: 200.145 °C; (18)Enthalpy of Vaporization: 72.706 kJ/mol; (19)Boiling Point: 380.408 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Preparation of Pentaerythritol:
Pentaerythritol is manufactured by reaction of formaldehyde and acetaldehyde in the presence of a basic catalyst, generally an alkali or alkaline-earth hydroxide.
In the process (Fig. 1), the main concern in mixing is to avoid loss of temperature control in this exothermic reaction, which can load to excessive by-product formation and/or reduced yields of pentaerythritol. The reaction time depends on the reaction temperature and may vary from about 0.5 to 4 hours at final temperatures of about 65 and 35 °C, respectively. The reactor product, neutralized with acetic or formic acid, is then stripped of excess formaldehyde and water to produce a highly concentrated solution of pentaerythritol reaction products. This is then cooled under carefully controlled crystallization conditions so that the crystals can be readily separated from the liquors by subsequent filtration.
Staged reactions, where only part of the initial reactants is added, either to consecutive reactors or with a time lag to the same reactor, may be used to reduce dipentaerythritol content. This technique increases the effective formaldehyde-to-acetaldehyde mole ratio, maintaining the original stoichiometric one. It also permits easier thermal control of the reaction. Both batch and continuous reaction systems are used.
Dipentaerythritol and tripentaerythritol are obtained as by-products of the pentaerythritol process and may be further purified by fractional crystallization or extraction.
FIGURE 1: Manufacture of pentaerythritol
You can still convert the following datas into molecular structure:
(1)SMILES:OCC(CO)(CO)CO;
(2)Std. InChI:InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2;
(3)Std. InChIKey:WXZMFSXDPGVJKK-UHFFFAOYSA-N.
The toxicity data of pentaerythritol as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 11300mg/kg (11300mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA | Toxicology and Applied Pharmacology. Vol. 6, Pg. 351, 1964. |
| mouse | LD50 | oral | 25500mg/kg (25500mg/kg) | BEHAVIORAL: ATAXIA BEHAVIORAL: TREMOR BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Toxicology and Applied Pharmacology. Vol. 6, Pg. 351, 1964. |
| rabbit | LD50 | oral | 18500mg/kg (18500mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH LIVER: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 36(2), Pg. 25, 1971. |
| rat | LC | inhalation | > 11gm/m3/6H (11000mg/m3) | Toxicology and Applied Pharmacology. Vol. 6, Pg. 351, 1964. | |
| rat | LD50 | oral | 19500mg/kg (19500mg/kg) | LIVER: OTHER CHANGES BEHAVIORAL: GENERAL ANESTHETIC GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 36(2), Pg. 25, 1971. |
