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134769-33-8

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Basic Information
CAS No.: 134769-33-8
Name: Mandaril
Article Data: 2
Molecular Structure:
Molecular Structure of 134769-33-8 (Mandaril)
Formula: C13H21N
Molecular Weight: 191.316
Synonyms: (3E)-Trideca-3,12-dienenitrile;
Density: 0.849 g/cm3
Boiling Point: 288.3 °C at 760 mmHg
Flash Point: 133.4 °C
PSA: 23.79000
LogP: 4.37298
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Specification

The 3,12-Tridecadienenitrile, with the CAS registry number 134769-33-8, is also known as (3E)-Trideca-3,12-dienenitrile. This chemical's molecular formula is C13H21N and molecular weight is 191.31. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of 3,12-Tridecadienenitrile are: (1)ACD/LogP: 4.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.66; (4)ACD/LogD (pH 7.4): 4.66; (5)ACD/BCF (pH 5.5): 2059.68; (6)ACD/BCF (pH 7.4): 2059.68; (7)ACD/KOC (pH 5.5): 8196.24; (8)ACD/KOC (pH 7.4): 8196.24; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 61.97 cm3; (15)Molar Volume: 225.2 cm3; (16)Polarizability: 24.56×10-24 cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.849 g/cm3; (19)Flash Point: 133.4 °C; (20)Enthalpy of Vaporization: 52.75 kJ/mol; (21)Boiling Point: 288.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00236 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC/C=C/CCCCCCC\C=C
(2)InChI: InChI=1/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2/b11-10+
(3)InChIKey: DBWSGRFEGVADLQ-ZHACJKMWBU