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Molecule structure of Propionaldehyde dicrotyl acetal (CAS NO.5749-78-0):
IUPAC Name: (E)-1-[1-[(E)-But-2-enoxy]propoxy]but-2-ene
Molecular Weight: 184.2753 g/mol
Molecular Formula: C11H20O2
Density: 0.875 g/cm3
Boiling Point: 226.2 °C at 760 mmHg
Flash Point: 69.5 °C
Index of Refraction: 1.45
Molar Refractivity: 56.57 cm3
Molar Volume: 210.4 cm3
Polarizability: 22.42×10-24 cm3
Surface Tension: 27.2 dyne/cm
Enthalpy of Vaporization: 44.39 kJ/mol
Vapour Pressure: 0.124 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Acceptor: 2
Rotatable Bond Count: 7
Exact Mass: 184.14633
MonoIsotopic Mass: 184.14633
Topological Polar Surface Area: 18.5
Heavy Atom Count: 13
Complexity: 134
Canonical SMILES: CCC(OCC=CC)OCC=CC
Isomeric SMILES: CCC(OC/C=C/C)OC/C=C/C
InChI: InChI=1S/C11H20O2/c1-4-7-9-12-11(6-3)13-10-8-5-2/h4-5,7-8,11H,6,9-10H2,1-3H3/b7-4+,8-5+
InChIKey of Propionaldehyde dicrotyl acetal (CAS NO.5749-78-0): IGJKAEWELWCXNL-NSLJXJERSA-N
1. | orl-rat LD50:2140 µL/kg | AIHAAP American Industrial Hygiene Association Journal. 30 (1969),470. | ||
2. | ihl-rat LCLo:2000 ppm/4H | AIHAAP American Industrial Hygiene Association Journal. 30 (1969),470. | ||
3. | skn-rbt LD50:3540 µL/kg | AIHAAP American Industrial Hygiene Association Journal. 30 (1969),470. |
Moderately toxic by ingestion and skin contact. Low toxicity by inhalation. When heated to decomposition it emits acrid smoke and irritating vapors.
Propionaldehyde dicrotyl acetal (CAS NO.5749-78-0) is also named as 2-Butene, 1,1'-(propylidenebis(oxy))bis- (9CI) ; Propionaldehyde, di-2-butenyl acetate (7CI,8CI) .