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14171-89-2

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Basic Information
CAS No.: 14171-89-2
Name: 6-PHENYL-HEXAN-2-ONE
Article Data: 51
Molecular Structure:
Molecular Structure of 14171-89-2 (6-PHENYL-HEXAN-2-ONE)
Formula: C12H16O
Molecular Weight: 176.258
Synonyms: 1-Phenyl-5-hexanone;6-Phenyl-2-hexanone;NSC 210804;6-phenylhexan-2-one;
EINECS: 238-017-2
Density: 0.95 g/cm3
Boiling Point: 299.9 °C at 760 mmHg
Flash Point: 145 °C
PSA: 17.07000
LogP: 2.98840
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Specification

This chemical is called 2-Hexanone, 6-phenyl-, and its systematic name is 6-Phenylhexan-2-one. With the molecular formula of C12H16O, its molecular weight is 176.25. The CAS registry number of this chemical is 14171-89-2.

Other characteristics of the 2-Hexanone, 6-phenyl- can be summarised as followings: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 98.32; (6)ACD/BCF (pH 7.4): 98.32; (7)ACD/KOC (pH 5.5): 928.84; (8)ACD/KOC (pH 7.4): 928.84; (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: 1.498; (14)Molar Refractivity: 54.36 cm3; (15)Molar Volume: 185.3 cm3; (16)Polarizability: 21.55×10-24cm3; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 145 °C; (20)Enthalpy of Vaporization: 54 kJ/mol; (21)Boiling Point: 299.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00116 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)CCCCc1ccccc1
2.InChI: InChI=1/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
3.InChIKey: RVHCOKLJDUVNOR-UHFFFAOYAU