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30090-17-6

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Basic Information
CAS No.: 30090-17-6
Name: 4-isobutylaniline
Article Data: 12
Molecular Structure:
Molecular Structure of 30090-17-6 (4-isobutylaniline)
Formula: C10H15N
Molecular Weight: 149.236
Synonyms: Aniline,p-isobutyl- (7CI,8CI);4-Isobutylaniline;p-Isobutylaniline;4-isobutylbenzenamine;Benzenamine, 4-(2-methylpropyl)-;
EINECS: 250-039-4
Density: 0.944 g/cm3
Melting Point: 1.08°C (estimate)
Boiling Point: 241.9 °C at 760 mmHg
Flash Point: 102.7 °C
PSA: 26.02000
LogP: 3.04850
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Specification

The Benzenamine,4-(2-methylpropyl)-, with the CAS registry number 30090-17-6 and EINECS registry number 250-039-4, has the systematic name of 4-(2-methylpropyl)aniline. It is also called 4-Isobutylaniline. And the molecular formula of the chemical is C10H15N.

The characteristics of Benzenamine,4-(2-methylpropyl)- are as followings: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 71.75; (6)ACD/BCF (pH 7.4): 79.85; (7)ACD/KOC (pH 5.5): 718.82; (8)ACD/KOC (pH 7.4): 799.96; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 49.26 cm3; (15)Molar Volume: 157.9 cm3; (16)Polarizability: 19.52×10-24cm3; (17)Surface Tension: 35.9 dyne/cm; (18)Density: 0.944 g/cm3; (19)Flash Point: 102.7 °C; (20)Enthalpy of Vaporization: 47.88 kJ/mol; (21)Boiling Point: 241.9 °C at 760 mmHg; (22)Vapour Pressure: 0.035 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Nc1ccc(cc1)CC(C)C
(2)InChI: InChI=1/C10H15N/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3
(3)InChIKey: JSHQATXVCGCYJQ-UHFFFAOYAB