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4-Heptanone,3,5-dimethyl-

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Name

4-Heptanone,3,5-dimethyl-

EINECS 243-150-4
CAS No. 19549-84-9 Density 0.812 g/cm3
PSA 17.07000 LogP 2.64770
Solubility N/A Melting Point -18.52°C (estimate)
Formula C9H18O Boiling Point 162 °C at 760 mmHg
Molecular Weight 142.241 Flash Point 44.7 °C
Transport Information UN 1224 Appearance clear colourless liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 19549-84-9 (3,5-DIMETHYL-4-HEPTANONE) Hazard Symbols R10:Flammable.;
Synonyms

3,5-Dimethyl-4-heptanone;Di-sec-butyl ketone;

Article Data 17

4-Heptanone,3,5-dimethyl- Specification

The 4-Heptanone,3,5-dimethyl-, with CAS registry number 19549-84-9, has the systematic name of 3,5-dimethylheptan-4-one. This chemical is a kind of clear colourless liquid. This chemical is flammable, so keep it away from sources of ignition. And the chemical formula of this chemical is C9H18O. What's more, its EINECS is 243-150-4.

Physical properties of 4-Heptanone,3,5-dimethyl-: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.2; (6)ACD/BCF (pH 7.4): 62.2; (7)ACD/KOC (pH 5.5): 669.27; (8)ACD/KOC (pH 7.4): 669.27; (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: 1.413; (14)Molar Refractivity: 43.69 cm3; (15)Molar Volume: 174.9 cm3; (16)Polarizability: 17.32×10-24cm3; (17)Surface Tension: 24.6 dyne/cm; (18)Density: 0.812 g/cm3; (19)Flash Point: 44.7 °C; (20)Enthalpy of Vaporization: 39.86 kJ/mol; (21)Boiling Point: 162 °C at 760 mmHg; (22)Vapour Pressure: 2.21 mmHg at 25°C.

Preparation: this chemical can be prepared by piperidine-1-carboxylic acid ethyl ester and sec-butyl-lithium. This reaction will need solvent diethyl ether. The yield is about 85%.

Uses of 4-Heptanone,3,5-dimethyl-: it can be used to produce 3,5-dibromo-3,5-dimethyl-heptan-4-one. This reaction will need reagents Br2, aq. HBr.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(CC)C)C(C)CC
(2)InChI: InChI=1/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
(3)InChIKey: VZXXYILNWWRSGE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
(5)Std. InChIKey: VZXXYILNWWRSGE-UHFFFAOYSA-N

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