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3-Hydroxy-2,2-bis(hydroxymethyl)propanal

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Name

3-Hydroxy-2,2-bis(hydroxymethyl)propanal

EINECS 223-305-2
CAS No. 3818-32-4 Density 1.329 g/cm3
PSA 77.76000 LogP -1.85140
Solubility N/A Melting Point N/A
Formula C5H10O4 Boiling Point 379.683 °C at 760 mmHg
Molecular Weight 134.132 Flash Point 197.601 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3818-32-4 (3-hydroxy-2,2-bis(hydroxymethyl)propionaldehyde) Hazard Symbols N/A
Synonyms

Hydracrylaldehyde,2,2-bis(hydroxymethyl)- (6CI,7CI,8CI);2,2,2-Tris(hydroxymethyl)ethanal;2,2-Bis(hydroxymethyl)-3-hydroxypropanal;Pentaerythrose;

 

3-Hydroxy-2,2-bis(hydroxymethyl)propanal Synthetic route

50-00-0

formaldehyd

75-07-0

acetaldehyde

3818-32-4

tri(hydroxymethyl)acetaldehyde

Conditions
ConditionsYield
With sodium hydroxide; water
With sodium carbonate at 40 - 50℃;
With sodium carbonate at 40 - 50℃;
40364-88-3

2-dimethoxymethyl-2-hydroxymethyl-propane-1,3-diol

3818-32-4

tri(hydroxymethyl)acetaldehyde

Conditions
ConditionsYield
With sulfuric acid
50-00-0

formaldehyd

75-07-0

acetaldehyde

A

115-77-5

Pentaerythritol

B

3818-32-4

tri(hydroxymethyl)acetaldehyde

C

126-58-9

Dipentaerythritol

D

78-24-0

tripentaerythritol

E

3-(3-Hydroxy-2,2-bis-hydroxymethyl-propoxy)-2,2-bis-hydroxymethyl-propionaldehyde

F

3-[3-(3-Hydroxy-2,2-bis-hydroxymethyl-propoxy)-2,2-bis-hydroxymethyl-propoxy]-2,2-bis-hydroxymethyl-propionaldehyde

Conditions
ConditionsYield
With sodium hydroxide at 30℃; Product distribution; Mechanism; pH=12.5; different initial acetaldehyde concentrations;
40364-87-2

dimethoxymethyl-hydroxymethyl-malonic acid dimethyl ester

3818-32-4

tri(hydroxymethyl)acetaldehyde

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: LiAlH4 / diethyl ether
2: aq. H2SO4
View Scheme
115-77-5

Pentaerythritol

3818-32-4

tri(hydroxymethyl)acetaldehyde

Conditions
ConditionsYield
With potassium nitrate at 298.2℃; Kinetics; Catalytic behavior; Mechanism; Temperature; Alkaline conditions;
50-00-0

formaldehyd

3818-32-4

tri(hydroxymethyl)acetaldehyde

aqueous NaOH-solution

aqueous NaOH-solution

115-77-5

Pentaerythritol

Conditions
ConditionsYield
at 0 - 41℃; Rate constant;
3818-32-4

tri(hydroxymethyl)acetaldehyde

triacetate of tris-hydroxymethyl-acetaldehyde

triacetate of tris-hydroxymethyl-acetaldehyde

3-Hydroxy-2,2-bis(hydroxymethyl)propanal Specification

The 3-Hydroxy-2,2-bis(hydroxymethyl)propanal, with the CAS registry number 3818-32-4, is also known as 2,2-Bis(hydroxymethyl)-3-hydroxypropanal. Its EINECS number is 223-305-2. This chemical's molecular formula is C5H10O4 and molecular weight is 134.13. What's more, its systematic name is 3-Hydroxy-2,2-bis(hydroxymethyl)propanal.

Physical properties of 3-Hydroxy-2,2-bis(hydroxymethyl)propanal are: (1)ACD/LogP: -2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.63; (4)ACD/LogD (pH 7.4): -2.63; (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: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 77.76 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 29.971 cm3; (15)Molar Volume: 100.954 cm3; (16)Polarizability: 11.881×10-24cm3; (17)Surface Tension: 63.7 dyne/cm; (18)Density: 1.329 g/cm3; (19)Flash Point: 197.601 °C; (20)Enthalpy of Vaporization: 72.613 kJ/mol; (21)Boiling Point: 379.683 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CC(CO)(CO)CO
(2)Std. InChI: InChI=1S/C5H10O4/c6-1-5(2-7,3-8)4-9/h1,7-9H,2-4H2
(3)Std. InChIKey: JCQKQWAONVEFJC-UHFFFAOYSA-N

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