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84434-60-6

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Basic Information
CAS No.: 84434-60-6
Name: 2,8,12-trimethyltridecan-4-one
Molecular Structure:
Molecular Structure of 84434-60-6 (2,8,12-trimethyltridecan-4-one)
Formula: C16H32O
Molecular Weight: 240.42468
Synonyms: 2,8,12-Trimethyl-4-tridecanone;
EINECS: 282-860-9
Density: 0.826 g/cm3
Boiling Point: 286.2 °C at 760 mmHg
Flash Point: 86.8 °C
PSA: 17.07000
LogP: 5.23430
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Specification

The 4-Tridecanone,2,8,12-trimethyl-, with the CAS registry number 84387-62-2, is also known as 2,8,12-Trimethyl-4-tridecanone. Its EINECS registry number is 282-860-9. This chemical's molecular formula is C16H32O and molecular weight is 240.42468. What's more, its systematic name and its IUPAC name are the same which is called 2,8,12-Trimethyltridecan-4-one.

Physical properties about 4-Tridecanone,2,8,12-trimethyl- are: (1)ACD/LogP: 6.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.2; (4)ACD/LogD (pH 7.4): 6.2; (5)ACD/BCF (pH 5.5): 30252.15; (6)ACD/BCF (pH 7.4): 30252.15; (7)ACD/KOC (pH 5.5): 56093.16; (8)ACD/KOC (pH 7.4): 56093.16; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 76.08 cm3; (15)Molar Volume: 290.8 cm3; (16)Surface Tension: 27.4 dyne/cm; (17)Density: 0.826 g/cm3; (18)Flash Point: 86.8 °C; (19)Enthalpy of Vaporization: 52.53 kJ/mol; (20)Boiling Point: 286.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00267 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CCCC(C)CCCC(C)C)CC(C)C
(2) InChI: InChI=1/C16H32O/c1-13(2)8-6-9-15(5)10-7-11-16(17)12-14(3)4/h13-15H,6-12H2,1-5H3
(3) InChIKey: RRMNNKKAJPGDCK-UHFFFAOYAQ