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1,3-Propanediol,2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-

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Name

1,3-Propanediol,2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-

EINECS 201-097-4
CAS No. 78-24-0 Density 1.384 g/cm3
PSA 180.30000 LogP -4.08280
Solubility N/A Melting Point 225 °C (dec.)(lit.)
Formula C15H32O10 Boiling Point 670.8 °C at 760 mmHg
Molecular Weight 372.413 Flash Point 359.5 °C
Transport Information N/A Appearance ivory white to beige crystalline powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 78-24-0 (TRIPENTAERYTHRITOL) Hazard Symbols N/A
Synonyms

Tripentaerythritol(6CI,8CI);NSC 97579;Tris(pentaerythritol);2,2'-{[2,2-bis(hydroxymethyl)propane-1,3-diyl]bis(oxymethanediyl)}bis[2-(hydroxymethyl)propane-1,3-diol];1,3-Propanediol, 2,2-bis((3-hydroxy-2,2-bis(hydroxymethyl)propoxy)methyl)-;4,8-dioxa-2,2,6,6,10,10-hexahydroxymethylundecane-1,11-diol;

Article Data 10

1,3-Propanediol,2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]- Synthetic route

50-00-0

formaldehyd

75-07-0

acetaldehyde

78-24-0

tripentaerythritol

Conditions
ConditionsYield
With sodium hydroxide; Pentaerythritol; water at 58℃;
With sodium hydroxide; Pentaerythritol; water at 58℃;
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;
50-00-0

formaldehyd

75-07-0

acetaldehyde

A

78-24-0

tripentaerythritol

B

pentaerythritol and dipentaerythritol

pentaerythritol and dipentaerythritol

Conditions
ConditionsYield
With alkali
With alkali
4870-65-9

2-bromophenylacetic acid

78-24-0

tripentaerythritol

bromo-phenyl-acetic acid 3-(bromo-phenyl-acetoxy)-2-[3-(bromo-phenyl-acetoxy)-2-[3-(bromo-phenyl-acetoxy)-2,2-bis-(bromo-phenyl-acetoxymethyl)-propoxymethyl]-2-(bromo-phenyl-acetoxymethyl)-propoxymethyl]-2-(bromo-phenyl-acetoxymethyl)-propyl ester

Conditions
ConditionsYield
With toluene-4-sulfonic acid In toluene at 110℃;100%
78-24-0

tripentaerythritol

108-94-1

cyclohexanone

{3-[3-(3-hydroxymethyl-1,5-dioxa-spiro[5.5]undec-3-ylmethoxymethyl)-1,5-dioxa-spiro[5.5]undec-3-ylmethoxymethyl]-1,5-dioxa-spiro[5.5]undec-3-yl}-methanol

Conditions
ConditionsYield
With toluene-4-sulfonic acid In N,N-dimethyl-formamide; benzene for 5h; Heating;96%
78-24-0

tripentaerythritol

2428-06-0

2-chloro-5,5-dimethyl-[1,3,2]dioxaphosphinane

octa(5,5-dimethyl-O,O-1,3-propylenephosphite)-2,2-bis(3-hydroxy-2,2-bis-hydroxymethylpropoxymethyl)propane-1,3-diol

Conditions
ConditionsYield
With pyridine In 1,4-dioxane at 20℃; Inert atmosphere;75%
78-24-0

tripentaerythritol

106-96-7

propargyl bromide

C39H48O10

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide; toluene; mineral oil at 0 - 50℃; for 48h; Inert atmosphere;65%
20769-85-1

2-bromoisobutyric acid bromide

78-24-0

tripentaerythritol

(Octa-O-(2-bromo-2-methylpropionyl)-tripentaerythritol)

Conditions
ConditionsYield
With pyridine In dichloromethane at 20℃; for 48h; Cooling with ice;61%
With pyridine In dichloromethane at 0 - 20℃; for 48h;45%
109-87-5

Dimethoxymethane

78-24-0

tripentaerythritol

A

1186366-70-0

C19H32O10

B

84808-77-5

2',2'':6',6'':10',10''-tri-O-methylene-2,2,6,6,10,10-hexakis(hydroxymethyl)-4,8-dioxa-1,11-undecane-diol

Conditions
ConditionsYield
With toluene-4-sulfonic acid for 1.5h; Heating;A 30%
B 55%
78-24-0

tripentaerythritol

2283-11-6

hexaethylphosphoric triamide

68294-31-5

1,7-bis(2',6',7'-trioxa-1'-phosphabicyclo[2.2.2]-octyl-4')-4,4-bishydrohymethyl-2,6-dioxaheptane

Conditions
ConditionsYield
With pyridine at 120 - 125℃; for 24h; Inert atmosphere; regioselective reaction;47%

1,3-Propanediol,2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]- Specification

The 1,3-Propanediol,2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-, with the CAS registry number 78-24-0 and EINECS registry number 201-097-4, has the systematic name of 2,2'-{[2,2-bis(hydroxymethyl)propane-1,3-diyl]bis(oxymethanediyl)}bis[2-(hydroxymethyl)propane-1,3-diol]. It is a kind of ivory white to beige crystalline powder, and belongs to the following product categories: Organic Building Blocks; Oxygen Compounds; Polyols. And the molecular formula of the chemical is C15H32O10. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 1,3-Propanediol,2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]- are as followings: (1)ACD/LogP: -2.32; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.31; (4)ACD/LogD (pH 7.4): -2.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.31; (8)ACD/KOC (pH 7.4): 1.31; (9)#H bond acceptors: 10; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 92.3 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 87.2 cm3; (15)Molar Volume: 269 cm3; (16)Polarizability: 34.57×10-24cm3; (17)Surface Tension: 73.3 dyne/cm; (18)Density: 1.384 g/cm3; (19)Flash Point: 359.5 °C; (20)Enthalpy of Vaporization: 112.79 kJ/mol; (21)Boiling Point: 670.8 °C at 760 mmHg; (22)Vapour Pressure: 7.28E-21 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCC(COCC(COCC(CO)(CO)CO)(CO)CO)(CO)CO
(2)InChI: InChI=1/C15H32O10/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21/h16-23H,1-12H2
(3)InChIKey: PTJWCLYPVFJWMP-UHFFFAOYAS

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