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1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl-
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Name

1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl-

 EINECS 217-886-1
CAS No. 1999-85-5 Density 1.051 g/cm3
PSA 40.46000 LogP 2.14140
Solubility 2.66g/L at 20℃ Melting Point 137-140 °C(lit.)
Formula C12H18O2 Boiling Point 295.6 °C at 760 mmHg
Molecular Weight 194.274 Flash Point 134.6 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 1999-85-5 (ALPHA,ALPHA'-DIHYDROXY-1,3-DIISOPROPYLBENZENE) Hazard Symbols HarmfulXn
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;

 

1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl- 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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
1999-85-5

1,3-bis(1',1'-dimethylhydroxymethyl)benzene

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

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

1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl- 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: 22.52×10-24 cm3; (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

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