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20669-04-9

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Basic Information
CAS No.: 20669-04-9
Name: 3,3-DIMETHYL-2-PENTANONE
Article Data: 2
Molecular Structure:
Molecular Structure of 20669-04-9 (3,3-DIMETHYL-2-PENTANONE)
Formula: C7H14O
Molecular Weight: 114.188
Synonyms: 3,3-Dimethyl-2-pentanone;Methyl tert-pentyl ketone;tert-Amyl methyl ketone;
Density: 0.808 g/cm3
Melting Point: -46.2°C (estimate)
Boiling Point: 128.1 °C at 760 mmHg
Flash Point: 22.4 °C
PSA: 17.07000
LogP: 2.01160
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Specification

The 3,3-Dimethyl-2-pentanone is an organic compound with the formula C7H14O. The systematic name of this chemical is 3,3-dimethylpentan-2-one. With the CAS registry number 20669-04-9, it is also named as 2-Pentanone, 3,3-dimethyl-.

Physical properties about 3,3-Dimethyl-2-pentanone are: (1)ACD/LogP: 1.60; (2)ACD/LogD (pH 5.5): 1.6; (3)ACD/LogD (pH 7.4): 1.6; (4)ACD/BCF (pH 5.5): 9.72; (5)ACD/BCF (pH 7.4): 9.72; (6)ACD/KOC (pH 5.5): 177.27; (7)ACD/KOC (pH 7.4): 177.27; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.403; (12)Molar Refractivity: 34.47 cm3; (13)Molar Volume: 141.2 cm3; (14)Polarizability: 13.66×10-24cm3; (15)Surface Tension: 23.4 dyne/cm; (16)Density: 0.808 g/cm3; (17)Flash Point: 22.4 °C; (18)Enthalpy of Vaporization: 36.58 kJ/mol; (19)Boiling Point: 128.1 °C at 760 mmHg; (20)Vapour Pressure: 10.8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)C(C)(C)CC
(2)InChI: InChI=1/C7H14O/c1-5-7(3,4)6(2)8/h5H2,1-4H3
(3)InChIKey: QSHJLBQLQVSEFV-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H14O/c1-5-7(3,4)6(2)8/h5H2,1-4H3
(5)Std. InChIKey: QSHJLBQLQVSEFV-UHFFFAOYSA-N