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26447-67-6

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Basic Information
CAS No.: 26447-67-6
Name: 2-Hexanoylthiophene
Article Data: 2
Molecular Structure:
Molecular Structure of 26447-67-6 (2-Hexanoylthiophene)
Formula: C10H14OS
Molecular Weight: 182.287
Synonyms: 1-(2-Thienyl)hexan-1-one;Ketone, pentyl 2-thienyl;1-(2-Thienyl)-1-hexanone;
Density: 1.032 g/cm3
Boiling Point: 279.4 °C at 760 mmHg
Flash Point: 122.8 °C
PSA: 45.31000
LogP: 3.51110
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Specification

 The 2-Hexanoylthiophene, with the CAS registry number 26447-67-6, is also known as Ketone, pentyl 2-thienyl. This chemical's molecular formula is C10H14OS and molecular weight is 182.28. What's more, its systematic name is 1-(Thiophen-2-yl)hexan-1-one.

Physical properties of 2-Hexanoylthiophene are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 217.55; (6)ACD/BCF (pH 7.4): 217.55; (7)ACD/KOC (pH 5.5): 1639.93; (8)ACD/KOC (pH 7.4): 1639.93; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 45.31 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 53.19 cm3; (15)Molar Volume: 176.4 cm3; (16)Polarizability: 21.08×10-24 cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 1.032 g/cm3; (19)Flash Point: 122.8 °C; (20)Enthalpy of Vaporization: 51.81 kJ/mol; (21)Boiling Point: 279.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00403 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sccc1)CCCCC
(2)InChI: InChI=1/C10H14OS/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
(3)InChIKey: CVDZQNUYYOLFOO-UHFFFAOYAF