CAS No.15726-15-5,3-METHYL-4-HEPTANONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15726-15-5
Name:	3-METHYL-4-HEPTANONE
Article Data:	14

Formula:	C₈H₁₆O
Molecular Weight:	128.214
Synonyms:	3-Methyl-4-heptanone;3-Methylheptan-4-one;
EINECS:	239-820-0
Density:	0.811 g/cm³
Melting Point:	-32.24°C (estimate)
Boiling Point:	159.9 °C at 760 mmHg
Flash Point:	44.6 °C
PSA:	17.07000
LogP:	2.40170

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Specification

The 4-Heptanone, 3-methyl-, with the CAS registry number 15726-15-5, is also known as 3-Methyl-4-heptanone. Its EINECS number is 239-820-0. This chemical's molecular formula is C₈H₁₆O and molecular weight is 128.21. What's more, its IUPAC name is 3-Methylheptan-4-one.

Physical properties of 4-Heptanone, 3-methyl- are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.87; (6)ACD/BCF (pH 7.4): 33.87; (7)ACD/KOC (pH 5.5): 433.13; (8)ACD/KOC (pH 7.4): 433.13; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.409; (14)Molar Refractivity: 39.1 cm³; (15)Molar Volume: 158 cm³; (16)Polarizability: 15.5×10^-24 cm³; (17)Surface Tension: 24.8 dyne/cm; (18)Density: 0.811 g/cm³; (19)Flash Point: 44.6 °C; (20)Enthalpy of Vaporization: 39.65 kJ/mol; (21)Boiling Point: 159.9 °C at 760 mmHg; (22)Vapour Pressure: 2.44 mmHg at 25 °C.

Preparation: this chemical can be prepared by iodomethane and heptan-4-one at the temperature of 22 °C. This reaction will need reagent LiN(SiMe₃)₂, MnBr₂ and solvent tetrahydrofuran with the reaction time of 4 hours. The yield is about 95%.

4-Heptanone, 3-methyl- can be prepared by iodomethane and heptan-4-one at the temperature of 22 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(=O)C(C)CC
(2)InChI: InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3
(3)InChIKey: NHIMSNHOEAVUKE-UHFFFAOYSA-N