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7367-78-4

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Basic Information
CAS No.: 7367-78-4
Name: BUTYL SORBATE
Article Data: 9
Molecular Structure:
Molecular Structure of 7367-78-4 (BUTYL SORBATE)
Formula: C10H16O2
Molecular Weight: 168.236
Synonyms: 2,4-Hexadienoicacid, butyl ester, (E,E)-;Sorbic acid, butyl ester (6CI,7CI,8CI);(2E,4E)-2,4-Hexadienoic acid butyl ester;Butyl sorbate;NSC 19181;n-Butylsorbate;Butyl (2E,4E)-hexa-2,4-dienoate;
EINECS: 230-911-0
Density: 0.912 g/cm3
Melting Point: 1975 °C
Boiling Point: 226.5 °C at 760 mmHg
Flash Point: 97.5 °C
Hazard Symbols: N,Xn
Risk Codes: R50/53; R20
PSA: 26.30000
LogP: 2.46200
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Specification

The 2,4-Hexadienoic acid,butyl ester, (2E,4E)-, with the CAS registry number 7367-78-4, is also known as (2E,4E)-2,4-Hexadienoic acid butyl ester. Its EINECS number is 230-911-0. This chemical's molecular formula is C10H16O2 and molecular weight is 168.23. What's more, its IUPAC name is butyl (2E,4E)-hexa-2,4-dienoate.

Physical properties of 2,4-Hexadienoic acid,butyl ester, (2E,4E)- are: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.457; (8)Molar Refractivity: 50.26 cm3; (9)Molar Volume: 184.3 cm3; (10)Polarizability: 19.92×10-24cm3; (11)Surface Tension: 29.3 dyne/cm; (12)Density: 0.912 g/cm3; (13)Flash Point: 97.5 °C; (14)Enthalpy of Vaporization: 46.31 kJ/mol; (15)Boiling Point: 226.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0815 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOC(=O)C=CC=CC
(2)Isomeric SMILES: CCCCOC(=O)/C=C/C=C/C
(3)InChI: InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+
(4)InChIKey: SCVZKPKDMFXESQ-VSAQMIDASA-N