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CAS No.: 5698-50-0
Name: (E)-oct-2-enedioic acid
Article Data: 5
Molecular Structure:
Molecular Structure of 5698-50-0 ((E)-oct-2-enedioic acid)
Formula: C8H12O4
Molecular Weight: 172.181
Synonyms: 1-Hexene-1,6-dicarboxylicacid;NSC 14992;
Density: 1.2 g/cm3
Boiling Point: 386.8 °C at 760 mmHg
Flash Point: 201.9 °C
PSA: 74.60000
LogP: 1.27220
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    2-Octenedioic acid

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Chemistry

Molecule structure of 2-Octenedioic acid (CAS NO.5698-50-0):

IUPAC Name: (E)-Oct-2-enedioic acid 
Molecular Weight: 172.17848 g/mol
Molecular Formula: C8H12O4 
Density: 1.2 g/cm3 
Boiling Point: 386.8 °C at 760 mmHg 
Flash Point: 201.9 °C
Index of Refraction: 1.501
Molar Refractivity: 42.29 cm3
Molar Volume: 143.4 cm3
Surface Tension: 49.8 dyne/cm 
Enthalpy of Vaporization: 69.79 kJ/mol
Vapour Pressure: 4.68E-07 mmHg at 25 °C
XLogP3-AA: 0.9
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 6
Exact Mass: 172.073559
MonoIsotopic Mass: 172.073559
Topological Polar Surface Area: 74.6
Heavy Atom Count: 12
Canonical SMILES: C(CCC(=O)O)CC=CC(=O)O
Isomeric SMILES: C(CCC(=O)O)C/C=C/C(=O)O
InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+
InChIKey of 2-Octenedioic acid (CAS NO.5698-50-0): BNTPVRGYUHJFHN-HWKANZROSA-N

Specification

 2-Octenedioic acid (CAS NO.5698-50-0) is also named as Oct-2-enedioic acid ; NSC 14992 .