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Pinacol

Pinacol structure

CAS No:
76-09-5
Formula:
C6H14O2
Chemical Name:
Pinacol
Synonyms:
2,3-Dimethylbutane-2,3-diol;2,3-DIMETHYL-2,3-BUTANEDIOL;TETRAMETHYLETHYLENE GLYCOL;PINACOL;PINACONE;2,3-DIMETHYLBUTANEDIOL-2,3;Pinakol;PINACOL pure
Categories:
Surfactant > Non-ionic Surfactants

Description

white solid

Pinacol is a white solid organic compound. It is a diol that has hydroxyl groups (-OH) on vicinal carbon atoms.

Pinacol is a glycol that is ethylene glycol in which all four methylene hydrogens have been replaced by methyl groups.

The pinacol coupling reaction with the inorganic electride [Ca2N](+)·e() as an electron donor in organic solvents was studied.

The hydrate is rendered anhydrous by azeotropic distillation of water with *benzene. Recrystallise it from *benzene or toluene/pet ether, absolute EtOH or dry diethyl ether. It recrystallises from water to give the hexahydrate. [Beilstein 1 IV 2575.]

Pinacol Basic Attributes

Molecular Weight：

118.17

Exact Mass：

118.17

BRN：

1340501

EC Number：

200-933-5

UNII：

527QE7I5CO

NSC Number：

25943

TSCA：

TSCA listed

DSSTox ID：

DTXSID3058793

Color/Form：

White

HScode：

29053990

Characteristics

PSA：

40.5

XLogP3：

0.1

Appearance：

white solid

Density：

0.967 g/cm3 (20℃)

Melting Point：

40-43 °C (lit.)

Boiling Point：

171-172 °C/739 mmHg (lit.)

Flash Point：

77.2±0.0 °C

Refractive Index：

1.4347 (estimate)

Water Solubility：

Soluble in hot water, alcohol, and diethyl ether.

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Toxicity：

Both the acute oral LD50value in rats and the acute dermal LD50value in rabbits exceeded 5 g/kg (Moreno, 1975). The acute oral LD50of pinacol for male albino mice was found to be 28-6 mmol/kg (Wenzel & Koff, 1956). Pinacol showed anticonvulsant activity for electroshock seizures and Metrazol convulsions; the PD 50 values (a measure of the protective dose) determined 15 min after oral administration of pinacol to mice were found to be 16-4 and 3-44 mmol/kg for electroshock and Metrazol convulsions, respectively (Wenzel & Koff, 1956).

Odor：

at 100.00 %. woody earthy patchouli warm bread

PKA：

14.80±0.29(Predicted)

Henrys Law Constant：

1.0×102mol/(m3Pa) at 25℃, Wang et al. (2017)

Critical Temperature & Pressure：

Inert atmosphere,Room Temperature

Safety Information

Transport codes：

UN 1325 4.1/PG 2

wgk germany：

hazard class code：

Xi,F

safety instructions：

37-37/39-26

RTECS Number：

EK1720000

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable. Combustible. Incompatible with strong oxidizing agents, strong bases, strong acids.

Precautionary statement(s)：

P210, P240, P241, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, P501

Hazard Statements：

38-36/37/38-11

RIDADR：

UN 1325 4.1/PG 2

GHS Classification：

|Warning|H228 (73.44%): Flammable solid [Danger Flammable solids]|P210, P240, P241, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501|Aggregated GHS information provided by 64 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

pinacol

Pinacol Use and Manufacturing

Uses

pinacol be used as organic intermediates.
The pinacol coupling reaction with the inorganic electride [Ca2N](+)·e(−) as an electron donor in organic solvents was studied.

Pinacol is used in the preparation of synthetic intermediates like pinacolborane, bis(pinacolato)diboron and pinacolchloroborane by reaction with boron trichloride. Further, it plays an important role as an intermediate for biologically active compounds like antiviral, antibacterial, antifungal and antituberculous.

Manufacturing Info：

2,3-Butanediol, 2,3-dimethyl-: ACTIVE

Computed Properties

Molecular Weight:118.17
XLogP3:0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:118.099379685
Monoisotopic Mass:118.099379685
Topological Polar Surface Area:40.5
Heavy Atom Count:8
Complexity:72.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

74608-28-9

7795-80-4

24893-35-4

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