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189640-37-7

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Basic Information
CAS No.: 189640-37-7
Name: 2-CYANO-5-METHYL-2-(3-METHYLBUT-2-ENYL)HEX-4-ENOIC ACID
Molecular Structure:
Molecular Structure of 189640-37-7 (2-CYANO-5-METHYL-2-(3-METHYLBUT-2-ENYL)HEX-4-ENOIC ACID)
Formula: C13H19NO2
Molecular Weight: 221.2955
Synonyms: 4-Hexenoicacid, 2-cyano-5-methyl-2-(3-methyl-2-butenyl)- (9CI);
Density: 1.015 g/cm3
Melting Point: 70 °C
Boiling Point: 382.1 °C at 760 mmHg
Flash Point: 184.9 °C
Hazard Symbols: CorrosiveC, ToxicT
PSA: 61.09000
LogP: 3.29358
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Specification

The 4-Hexenoic acid, 2-cyano-5-methyl-2-(3-methyl-2-buten-1-yl)-, with the CAS registry number 189640-37-7, is also known as 4-Hexenoicacid, 2-cyano-5-methyl-2-(3-methyl-2-butenyl)- (9CI). This chemical's molecular formula is C13H19NO2 and molecular weight is 221.3. What's more, its systematic name is 2-Cyano-5-methyl-2-(3-methylbut-2-en-1-yl)hex-4-enoic acid. In addition, this chemical is toxic and it may destroy living tissue.

Physical properties about 4-Hexenoic acid, 2-cyano-5-methyl-2-(3-methyl-2-buten-1-yl)- are: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 63.52 cm3; (15)Molar Volume: 218 cm3; (16)Polarizability: 25.18×10-24 cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.015 g/cm3; (19)Flash Point: 184.9 °C; (20)Enthalpy of Vaporization: 69.22 kJ/mol; (21)Boiling Point: 382.1 °C at 760 mmHg; (22)Vapour Pressure: 6.74E-07 mmHg at 25 °C.

Uses of 4-Hexenoic acid, 2-cyano-5-methyl-2-(3-methyl-2-buten-1-yl)-: it is used to produce other chemicals. For example, it is used to produce 5-Methyl-2-(3-methyl-but-2-enyl)-hex-4-enenitrile by heating. The yield is about 59 %.

4-Hexenoic acid, 2-cyano-5-methyl-2-(3-methyl-2-buten-1-yl)- can be used to produce 5-Methyl-2-(3-methyl-but-2-enyl)-hex-4-enenitrile.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CC(C(=O)O)(C\C=C(/C)C)C/C=C(/C)C
(2) InChI: InChI=1/C13H19NO2/c1-10(2)5-7-13(9-14,12(15)16)8-6-11(3)4/h5-6H,7-8H2,1-4H3,(H,15,16)
(3) InChIKey: SASKPRUTXWPBDF-UHFFFAOYAH