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22411-59-2

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Basic Information
CAS No.: 22411-59-2
Name: TRANS-4-(DIETHYLAMINO)CINNAMALDEHYDE
Article Data: 5
Molecular Structure:
Molecular Structure of 22411-59-2 (TRANS-4-(DIETHYLAMINO)CINNAMALDEHYDE)
Formula: C13H17NO
Molecular Weight: 203.284
Synonyms: Cinnamaldehyde,p-(diethylamino)- (6CI,8CI);3-[p-(Dimethylamino)phenyl]acrolein;4-Diethylaminocinnamaldehyde;4-Diethylaminocinnamic aldehyde;NSC 166362;p-Diethylaminocinnamaldehyde;
Density: 1.022 g/cm3
Melting Point: 74-76℃
Boiling Point: 355.4 °C at 760 mmHg
Flash Point: 136.2 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38-43
Safety: 26-27-36/37/39-36/37
PSA: 20.31000
LogP: 2.74490
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Specification

The trans-4-(Diethylamino)cinnamaldehyde, with the CAS registry number 22411-59-2, has the systematic name of (2E)-3-[4-(diethylamino)phenyl]prop-2-enal. The molecular formula of the chemical is C13H17NO. And it is a kind of irritant chemical, so you should be cautious while dealing with it: (1)Wear suitable protective clothing, gloves and eye/face protection; (2)Take off immediately all contaminated clothing; (3)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 20.31 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 65.9 cm3; (9)Molar Volume: 198.7 cm3; (10)Polarizability: 26.12×10-24cm3; (11)Surface Tension: 40.2 dyne/cm; (12)Density: 1.022 g/cm3; (13)Flash Point: 136.1 °C; (14)Enthalpy of Vaporization: 60.05 kJ/mol; (15)Boiling Point: 355.4 °C at 760 mmHg; (16)Vapour Pressure: 3.14E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\C=C\c1ccc(N(CC)CC)cc1
(2)InChI: InChI=1/C13H17NO/c1-3-14(4-2)13-9-7-12(8-10-13)6-5-11-15/h5-11H,3-4H2,1-2H3/b6-5+
(3)InChIKey: JXXOTBSUZDDHLT-AATRIKPKBS