CAS No.1999-85-5,ALPHA,ALPHA'-DIHYDROXY-1,3-DIISOPROPYLBENZENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1999-85-5
Name:	ALPHA,ALPHA'-DIHYDROXY-1,3-DIISOPROPYLBENZENE

Formula:	C₁₂H₁₈O₂
Molecular Weight:	194.274
Synonyms:	1,3-Benzenedimethanol,α,α,α',α'-tetramethyl- (9CI);m-Xylene-a,a'-diol, α,α,α',α'-tetramethyl- (6CI,7CI,8CI);1,3-Bis(1-hydroxy-1-methylethyl)benzene;1,3-Bis(2-hydroxy-2-propyl)benzene;1,3-Bis(2-hydroxyisopropyl)benzene;1,3-Bis(2-propanol)benzene;1,3-Di(2-hydroxy-2-propyl)benzene;1,3-Di(2-hydroxyisopropyl)benzene;2,2'-m-Phenylenedi-2-propanol;m-Bis(2-Hydroxyisopropyl)benzene;m-Bisα-hydroxyisopropyl)benzene;α,α,α',α'-Tetramethyl-m-benzenedimethanol;α,α,α',α'-Tetramethyl-m-xylylenediol;α,α,α',α'-Tetramethylisophthalyl alcohol;α,α'-Dihydroxy-1,3-diisopropylbenzene;α,α'-Dihydroxy-m-diisopropylbenzene;
EINECS:	217-886-1
Density:	1.051 g/cm³
Melting Point:	137-140 °C(lit.)
Boiling Point:	295.6 °C at 760 mmHg
Flash Point:	134.6 °C
Solubility:	2.66g/L at 20℃
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26
PSA:	40.46000
LogP:	2.14140

Synthetic route

: 13387-60-5
3-(2-hydroxy-2-propyl)-1-(2-hydroperoxy-2-propyl)benzene

: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

Conditions

Conditions	Yield
With hydrogen; 0.5% Pd/Al2O3 In 4-methyl-2-pentanone at 98℃; under 3750.38 Torr; for 1h; Conversion of starting material;	85%
With sodium sulfite In water; 4-methyl-2-pentanone Heating / reflux;

: 99-62-7
1,3-diisopropylbenzene

: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

Conditions

Conditions	Yield
With sodium hydroxide; oxygen

: 99-62-7
1,3-diisopropylbenzene

A: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

B: 13387-60-5
3-(2-hydroxy-2-propyl)-1-(2-hydroperoxy-2-propyl)benzene

C: 80-24-0
3-isopropyl-1-(2-hydroperoxy-2-propyl)benzene

D: 721-26-6
1,3-di(2-hydroperoxy-2-propyl)benzene

E: 14860-89-0
2-(3-isopropyl-phenyl)-propan-2-ol

Conditions

Conditions	Yield
With oxygen; 1,10-Phenanthroline; magnesium naphthenate at 80 - 120℃; Rate constant; Kinetics; Thermodynamic data; E(act.) for various reaction products formation, other catalyst;

...Expand

: 99-62-7
1,3-diisopropylbenzene

: 80937-33-3
oxygen

A: m-(2-hydroperoxy-2-propyl)acetophenone

B: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

C: 13387-60-5
3-(2-hydroxy-2-propyl)-1-(2-hydroperoxy-2-propyl)benzene

D: 721-26-6
1,3-di(2-hydroperoxy-2-propyl)benzene

E: 87771-41-3
acetylisopropylbenzene monocarbinol

F: 14860-89-0
2-(3-isopropyl-phenyl)-propan-2-ol

G: 40428-87-3
1-[3-(propan-2-yl)phenyl]ethan-1-one

Conditions

Conditions	Yield
With sodium hydroxide; 3-isopropyl-1-(2-hydroperoxy-2-propyl)benzene In water at 90℃;

...Expand

: 13387-60-5
3-(2-hydroxy-2-propyl)-1-(2-hydroperoxy-2-propyl)benzene

A: m-(2-hydroperoxy-2-propyl)acetophenone

B: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

C: 80-24-0
3-isopropyl-1-(2-hydroperoxy-2-propyl)benzene

D: 721-26-6
1,3-di(2-hydroperoxy-2-propyl)benzene

E: 87771-41-3
acetylisopropylbenzene monocarbinol

F: 14860-89-0
2-(3-isopropyl-phenyl)-propan-2-ol

G: 40428-87-3
1-[3-(propan-2-yl)phenyl]ethan-1-one

Conditions

Conditions	Yield
With sodium hydroxide In water; 4-methyl-2-pentanone at 90℃; Heating / reflux;

...Expand

: 13387-60-5
3-(2-hydroxy-2-propyl)-1-(2-hydroperoxy-2-propyl)benzene

A: m-(2-hydroperoxy-2-propyl)acetophenone

B: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

C: 80-24-0
3-isopropyl-1-(2-hydroperoxy-2-propyl)benzene

D: 721-26-6
1,3-di(2-hydroperoxy-2-propyl)benzene

E: 87771-41-3
acetylisopropylbenzene monocarbinol

F: 14860-89-0
2-(3-isopropyl-phenyl)-propan-2-ol

Conditions

Conditions	Yield
With sodium sulfite In water; 4-methyl-2-pentanone Heating / reflux;

...Expand

: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

: 2365-48-2
Methyl thioglycolate

: 1582789-93-2
dimethyl [1,3-phenylenebis(1-methylethylidenethio)]diacetate

Conditions

Conditions	Yield
With zinc(II) iodide In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Schlenk technique;	96%

: 67-56-1
methanol

: 201230-82-2
carbon monoxide

: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

: dimethyl 3,3'-(1,3-phenylene)dibutyrate

Conditions

Conditions	Yield
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; α,α′-bis(2-pyridyl(tert-butyl)phosphino)-o-xylene; toluene-4-sulfonic acid at 100℃; under 15001.5 Torr; for 20h; Autoclave; Inert atmosphere;	96%

...Expand

: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

: 1,3-bis(1-chloro-1-methylethyl)benzene

Conditions

Conditions	Yield
With hydrogenchloride; calcium chloride In dichloromethane at 0℃; for 2h;	93%
With hydrogenchloride; calcium chloride In dichloromethane at 0℃;

: 75-91-2
tert.-butylhydroperoxide

: 1999-85-5
1,3-bis(1',1'-dimethylhydroxymethyl)benzene

: 57913-37-8
1-(1-methyl-1-hydroxyethyl)-3-(1-methyl-1-tert-butylperoxyethyl)benzene

Conditions

Conditions	Yield
With perchloric acid In acetic acid at 20℃; for 5h;	76%

Raw Materials

99-62-7

Downstream Products

3748-13-8

13595-25-0

Total:35 Page 1 of 1 1

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Specification

The 1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl-, with the CAS registry number 1999-85-5, is also known as α,α'-Dihydroxy-1,3-diisopropylbenzene. Its EINECS number is 217-886-1. It belongs to the product categories of Organic Building Blocks; Oxygen Compounds; Polyols. This chemical's molecular formula is C₁₂H₁₈O₂ and molecular weight is 194.27. What's more, its systematic name is 2,2'-Benzene-1,3-diyldipropan-2-ol. Its classification code is TSCA Flag P. The product should be sealed and stored in containers which are placed in cool, ventilated and dry places and protected from oxidizers. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust device.

Physical properties of 1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl- are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 5.2; (6)ACD/BCF (pH 7.4): 5.2; (7)ACD/KOC (pH 5.5): 113.27; (8)ACD/KOC (pH 7.4): 113.27; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 56.83 cm³; (15)Molar Volume: 184.8 cm³; (16)Polarizability: 22.52×10^-24cm³; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.051 g/cm³; (19)Flash Point: 134.6 °C; (20)Enthalpy of Vaporization: 56.54 kJ/mol; (21)Boiling Point: 295.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000681 mmHg at 25°C.

Uses of 1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl-: it can be used to produce 1,3-bis-[1'-(pyrrol-2-yl)-1',1'-(dimethyl)methyl]benzene at the temperature of 20 °C. It will need reagent BF₃•Et₂O and solvent acetonitrile with the reaction time of 20 min. The yield is about 68%.

1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl- can be used to produce 1,3-bis-[1'-(pyrrol-2-yl)-1',1'-(dimethyl)methyl]benzene at the temperature of 20 °C

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C1=CC(=CC=C1)C(C)(C)O)O
(2)InChI: InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3
(3)InChIKey: UGPWRRVOLLMHSC-UHFFFAOYSA-N