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1999-85-5

Basic Information
CAS No.: 1999-85-5
Name: 1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl-
Molecular Structure:
Molecular Structure of 1999-85-5 (1,3-Benzenedimethanol, α1,α1,α3,α3-tetramethyl-)
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: N/A
Appearance: N/A
Hazard Symbols: HarmfulXn
Risk Codes: 22-36/37/38
Safety: 26
Transport Information: N/A
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
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;
99-62-7

1,3-diisopropylbenzene

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℃;
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;
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;
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%
Raw Materials
99-62-7
Downstream Products
13595-25-0
3748-13-8
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    1999-85-5

    1999-85-5

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  • α,α,α',α'-Tetramethyl-1,3-benzenedimethanol

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    1999-85-5

    α,α,α',α'-Tetramethyl-1,3-benzenedimethanol

    Min.Order: 1 Gram

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    Changzhou Extraordinary Pharmatech co., LTD. As a leading chemical manufacturer and supplier in China.DAS authentication is passed.We can provide the popular precursor chemicals, we have our own strong R & D team, have our own laboratories and fa

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    1999-85-5

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

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    1999-85-5

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  • alpha,alpha'-Dihydroxy-1,3-diisopropylbenzene

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    1999-85-5

    alpha,alpha'-Dihydroxy-1,3-diisopropylbenzene

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  • 2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

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    1999-85-5

    2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

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    2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol Storage:keep in dry and cool condition Package:25kg or according to cutomer's demand Application:Chemical research/pharma intermediate Transportation:By Sea,by Air,By courier like DHL or Fedx. Port:Shangh

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  • 1,3-Benzenedimethanol,a1,a1,a3,a3-tetramethyl-

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    1999-85-5

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  • 1999-85-5

  • Casno:

    1999-85-5

    1999-85-5

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  • α,α,α',α'-tetramethyl-m-xylene-α,α'-diol

  • Casno:

    1999-85-5

    α,α,α',α'-tetramethyl-m-xylene-α,α'-diol

    Min.Order: 0

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  • 2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

  • Casno:

    1999-85-5

    2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

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    high purity Application:Drug intermediates Materials intermediates and active molecules

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

  • Casno:

    1999-85-5

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

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

    ALPHA,ALPHA'-DIHYDROXY-1,5-DIISOPROPYLBENZENE

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    Japan  |  Contact Details

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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: 22.52×10-24 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