CAS No.1118-71-4,2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1118-71-4
Name:	2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONE
Article Data:	23

Formula:	C₁₁H₂₀O₂
Molecular Weight:	184.279
Synonyms:	1,3-Di-tert-butyl-1,3-propanedione;2,2,6,6-Tetramethyl-3,5-heptanedione;NSC 174296;
EINECS:	214-268-3
Density:	0.901 g/cm³
Melting Point:	>400 °C (decomp)
Boiling Point:	202.8 °C at 760 mmHg
Flash Point:	67.2 °C
Appearance:	clear colourless to slightly yellow liquid
Hazard Symbols:	Xn
Risk Codes:	22-40-36/37/38
Safety:	24/25-36-26-22
PSA:	34.14000
LogP:	2.60690

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Specification

The IUPAC name of 2,2,6,6-Tetramethylheptane-3,5-dione is 2,2,6,6-tetramethylheptane-3,5-dione. With the CAS registry number 1118-71-4, it is also named as 3,5-Heptanedione, 2,2,6,6-tetramethyl-. The product's categories are Environmentally-friendly Oxidation; Ligands (Environmentally-friendly Oxidation); Synthetic Organic Chemistry; Chiral Chemicals, and the other registry numbers are 139996-82-0; 61346-74-5; 82846-74-0. Besides, it is clear colourless to slightly yellow liquid, which should be stored in closed containers in a cool, dry place. In addition, its molecular formula is C₁₁H₂₀O₂ and molecular weight is 184.28.

The other characteristics of this product can be summarized as: (1)EINECS: 214-268-3; (2)ACD/LogP: 2.80; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.8; (5)ACD/LogD (pH 7.4): 2.8; (6)ACD/BCF (pH 5.5): 78.45; (7)ACD/BCF (pH 7.4): 78.45; (8)ACD/KOC (pH 5.5): 790.25; (9)ACD/KOC (pH 7.4): 790.2; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 34.14 Å²; (14)Index of Refraction: 1.431; (15)Molar Refractivity: 53 cm³; (16)Molar Volume: 204.4 cm³; (17)Polarizability: 21.01×10^-24cm³; (18)Surface Tension: 27.9 dyne/cm; (19)Density: 0.901 g/cm³; (20)Flash Point: 67.2 °C; (21)Enthalpy of Vaporization: 43.9 kJ/mol; (22)Boiling Point: 202.8 °C at 760 mmHg; (23)Vapour Pressure: 0.287 mmHg at 25 °C.

Uses of 2,2,6,6-Tetramethylheptane-3,5-dione: it can react with aniline to get 2,2,6,6-Tetramethyl-5-phenylamino-4-hepten-3-on.

This reaction needs benzene by heating for 15 days. The yield is 50 %.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed, so please do not breathe dust. It also irritates to eyes, respiratory system and skin. Limited evidence of a carcinogenic effect. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing to avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC(C)(C)C(=O)CC(=O)C(C)(C)C
(2)InChI: InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
(3)InChIKey: YRAJNWYBUCUFBD-UHFFFAOYSA-N

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