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624-95-3

Basic Information
CAS No.: 624-95-3
Name: 1-Butanol,3,3-dimethyl-
Article Data: 59
Cas Database
Molecular Structure:
Molecular Structure of 624-95-3 (1-Butanol,3,3-dimethyl-)
Formula: C6H14O
Molecular Weight: 102.177
Synonyms: 3,3-Dimethyl-1-butanol;3,3-Dimethylbutanol;Dimbunol;NSC 54158;
EINECS: 210-872-6
Density: 0.816 g/cm3
Melting Point: ?60 °C(lit.)
Boiling Point: 143 °C at 760 mmHg
Flash Point: 47.8 °C
Solubility: Slightly soluble in water.
Appearance: colorless liquid
Hazard Symbols: R10:;
Risk Codes: 10
Safety: 23-24/25
Transport Information: UN 1987
PSA: 20.23000
LogP: 1.41490
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Specification

The 1-Butanol, 3, 3-dimethyl-, with the CAS registry number of 624-95-3, is also known as Neohexanol. It belongs to the product categories of Alcohols; C2 to C6; Oxygen Compounds. Its EINECS registry number is 210-872-6. This chemical's molecular formula is C6H14O and molecular weight is 102.17. What's more, its IUPAC name is 3, 3-Dimethylbutan-1-ol. In addition, it should be stored at refrigeration. And avoid contact with oxidant, otherwise it would decompose.

Physical properties about 1-Butanol, 3, 3-dimethyl- are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.22; (6)ACD/BCF (pH 7.4): 9.22; (7)ACD/KOC (pH 5.5): 170.7; (8)ACD/KOC (pH 7.4): 170.7; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 31.34 cm3; (15)Molar Volume: 125.1 cm3; (16)Polarizability: 12.42×10-24 cm3; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.816 g/cm3; (19)Flash Point: 47.8 °C; (20)Enthalpy of Vaporization: 44.29 kJ/mol; (21)Boiling Point: 143 °C at 760 mmHg; (22)Melting Point: -60 °C(lit. ); (23)Vapour Pressure: 2.2 mmHg at 25 °C.

Preparation: this chemical is prepared by 3, 3-Dimethyl-butyric acid. This reaction needs reagents BF3•Et2O and NaBH4. Meanwhile, it needs solvent Bis-(2-methoxy-ethyl) ether. The reaction temperature is 20-25 °C. The yield is about 78 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-Bromo-3, 3-dimethyl-butane.This reaction needs reagents 48 % HBr and conc. H2SO4. Other condition of this reaction is reaction time of 6 hours at heating. The yield is about 89 %.

When you are using this chemical, please be cautious about it as the following:
The vapour of this chemical can not be breathed. And you should avoid contacting with skin and eyes. Besides, this chemical is flammable.

You can still convert the following datas into molecular structure:
(1) SMILES: OCCC(C)(C)C
(2) InChI: InChI=1/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
(3) InChIKey: DUXCSEISVMREAX-UHFFFAOYAW