4-Octanone, 3-methyl- supplier

Name
3-METHYL-4-OCTANONE
EINECS
CAS No. 20754-04-5
Article Data13
CAS DataBase
Density 0.814g/cm³
Solubility
Melting Point -18.52°C (estimate)
Formula C₉H₁₈O
Boiling Point 174 °C at 760 mmHg
Molecular Weight 142.24
Flash Point 57.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Methyl-4-octanone;Butyl sec-butyl ketone;
PSA 17.07000
LogP 2.79180

4-Octanone, 3-methyl- Specification

The 4-Octanone, 3-methyl-, with CAS registry number 20754-04-5, has the systematic name of 3-methyloctan-4-one. Besides this, it is also called 3-Methyl-4-octanone. And the chemical formula of this chemical is C₉H₁₈O. Its molecular weight is 142.24.

Physical properties of 4-Octanone, 3-methyl-: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 85.82; (6)ACD/BCF (pH 7.4): 85.82; (7)ACD/KOC (pH 5.5): 842.7; (8)ACD/KOC (pH 7.4): 842.7; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 43.73 cm³; (15)Molar Volume: 174.5 cm³; (16)Polarizability: 17.33×10^-24cm³; (17)Surface Tension: 25.5 dyne/cm; (18)Density: 0.814 g/cm³; (19)Flash Point: 57.6 °C; (20)Enthalpy of Vaporization: 41.03 kJ/mol; (21)Boiling Point: 174 °C at 760 mmHg; (22)Vapour Pressure: 1.23 mmHg at 25°C.

Preparation: this chemical can be prepared by pentanoyl chloride and sec-butylmanganese bromide. This reaction will need reagent diethyl ether. The reaction time is 2 hour(s) with reaction temperature of 20 ℃. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCCC)C(CC)C
(2)InChI: InChI=1/C9H18O/c1-4-6-7-9(10)8(3)5-2/h8H,4-7H2,1-3H3
(3)InChIKey: NXTOCVYXABBSGX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H18O/c1-4-6-7-9(10)8(3)5-2/h8H,4-7H2,1-3H3
(5)Std. InChIKey: NXTOCVYXABBSGX-UHFFFAOYSA-N

Product Name

3-METHYL-4-OCTANONE

4-Octanone, 3-methyl- Specification

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