CAS No.815-24-7,HEXAMETHYLACETONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	815-24-7
Name:	HEXAMETHYLACETONE
Article Data:	91

Formula:	C₉H₁₈O
Molecular Weight:	142.241
Synonyms:	2,2,4,4-Tetramethyl-3-pentanone;2,2,4,4-Tetramethylpentanone;Di-tert-butyl ketone;Hexamethylacetone;NSC 848;Pivalone;2,2,4,4-tetramethylpentan-3-one;2,2,4,4-Tetramethylpentan-3-one;3-pentanone, 2,2,4,4-tetramethyl-;
EINECS:	212-419-8
Density:	0.816 g/cm³
Melting Point:	152-153
Boiling Point:	152.2 °C at 760 mmHg
Flash Point:	32.8 °C
Appearance:	colourless liquid
Hazard Symbols:	F
Risk Codes:	10
Safety:	23-24/25
Transport Information:	UN 1224 3/PG 3
PSA:	17.07000
LogP:	2.64770

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Specification

The 3-Pentanone,2,2,4,4-tetramethyl-, with the CAS registry number 815-24-7 and EINECS registry number 212-419-8, has the systematic name of 2,2,4,4-tetramethylpentan-3-one. It is a kind of colourless liquid. And the molecular formula of the chemical is C₉H₁₈O.

The characteristics of 3-Pentanone,2,2,4,4-tetramethyl- are as followings: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 32.91; (6)ACD/BCF (pH 7.4): 32.91; (7)ACD/KOC (pH 5.5): 424.38; (8)ACD/KOC (pH 7.4): 424.38; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 43.7 cm³; (15)Molar Volume: 174.3 cm³; (16)Polarizability: 17.32×10^-24cm³; (17)Surface Tension: 23.9 dyne/cm; (18)Density: 0.816 g/cm³; (19)Flash Point: 32.8 °C; (20)Enthalpy of Vaporization: 38.91 kJ/mol; (21)Boiling Point: 152.2 °C at 760 mmHg; (22)Vapour Pressure: 3.53 mmHg at 25°C.

Preparation of 3-Pentanone,2,2,4,4-tetramethyl-: This chemical can be prepared by 2,2-dimethyl-propionyl chloride and tert-butyl-magnesium chloride. The reaction will need reagent cuprous chloride, and the menstruum diethyl ether. The reaction time is 0.5 hours with temperature of -5°C, and the yield is about 88%.

Uses of 3-Pentanone,2,2,4,4-tetramethyl-: It can react with 1-bromo-adamantane to produce Di-tert.-butyladamantylcarbinol. This reaction will need reagent Li powder, and the menstruum diethyl ether. The reaction time is 45 minutes with temperature of -20°C, and the yield is about 40%.

You should be cautious while dealing with this chemical. It is a kind of flammable chemical. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3
(3)InChIKey: UIQGEWJEWJMQSL-UHFFFAOYAU