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| CAS No.: | 88973-46-0 |
|---|---|
| Name: | (2E,4E)-6-oxohexa-2,4-dienoic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H6O3 |
| Molecular Weight: | 126.12 |
| Density: | 1.181g/cm3 |
| Boiling Point: | 300°Cat760mmHg |
| Flash Point: | 149.4°C |
| Safety: | Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors. |
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Chemistry
IUPAC Name: (2E,4E)-6-Oxohexa-2,4-dienoic acid
Synonyms of 6-Oxo-trans,trans-2,4-hexadienoic acid (CAS NO.88973-46-0): 6-Oxo-2,4-hexadienoic acid (E,E)- ; 2,4-Hexadienoic acid, 6-oxo-, (E,E)-
CAS NO: 88973-46-0
Molecular Formula: C6H6O3
Molecular Weight: 126.11
Molecular Structure: .png)
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 43.37 Å2
Index of Refraction: 1.505
Molar Refractivity: 31.71 cm3
Molar Volume: 106.7 cm3
Surface Tension: 44.6 dyne/cm
Density: 1.181 g/cm3
Flash Point: 149.4 °C
Enthalpy of Vaporization: 59.4 kJ/mol
Boiling Point: 300 °C at 760 mmHg
Vapour Pressure: 0.000272 mmHg at 25°C
SMILES: O=C\C=C\C=C\C(=O)O
InChI: InChI=1/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/b3-1+,4-2+
InChIKey: MGCBXZGOSMSZBJ-ZPUQHVIOBS
Std. InChI: InChI=1S/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/b3-1+,4-2+
Std. InChIKey: MGCBXZGOSMSZBJ-ZPUQHVIOSA-N
Toxicity Data With Reference
| 1. | msc-ham-lng 32 µmol/L | EMMUEG Environmental and Molecular Mutagenesis. 24 (1994),112. |
Safety Profile
Mutation data reported. When 6-Oxo-trans,trans-2,4-hexadienoic acid (CAS NO.88973-46-0) is heated to decomposition, it emits acrid smoke and irritating vapors.