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35980-18-8

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Basic Information
CAS No.: 35980-18-8
Name: 1-N-BUTYLPYRENE
Article Data: 3
Molecular Structure:
Molecular Structure of 35980-18-8 (1-N-BUTYLPYRENE)
Formula: C20H18
Molecular Weight: 258.363
Synonyms: 1-Butylpyrene;1-n-Butylpyrene;
Density: 1.134 g/cm3
Boiling Point: 420.5 °C at 760 mmHg
Flash Point: 202 °C
PSA: 0.00000
LogP: 5.92660
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Specification

The Pyrene, 1-butyl-, with the CAS registry number 35980-18-8, is also known as 1-Methyldecahydro-5-quinolinol. This chemical's molecular formula is C20H18 and molecular weight is 258.35692. Its IUPAC name is called 1-butylpyrene.

Physical properties of Pyrene, 1-butyl-: (1)ACD/LogP: 7.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.23; (4)ACD/LogD (pH 7.4): 7.23; (5)ACD/BCF (pH 5.5): 182414.27; (6)ACD/BCF (pH 7.4): 182414.27; (7)ACD/KOC (pH 5.5): 202974.83; (8)ACD/KOC (pH 7.4): 202974.83; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.733; (11)Molar Refractivity: 91.27 cm3; (12)Molar Volume: 227.8 cm3; (13)Surface Tension: 50 dyne/cm; (14)Density: 1.134 g/cm3; (15)Flash Point: 202 °C; (16)Enthalpy of Vaporization: 64.83 kJ/mol; (17)Boiling Point: 420.5 °C at 760 mmHg; (18)Vapour Pressure: 6.83E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
(2)InChI: InChI=1S/C20H18/c1-2-3-5-14-8-9-17-11-10-15-6-4-7-16-12-13-18(14)20(17)19(15)16/h4,6-13H,2-3,5H2,1H3
(3)InChIKey: UFOTZLIYHMGVAV-UHFFFAOYSA-N