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135616-36-3

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Basic Information
CAS No.: 135616-36-3
Name: (S,S)-(+)-N,N'-BIS(3,5-DI-TERT-BUTYLSALICYLIDENE)-1,2-CYCLOHEXANEDIAMINE
Article Data: 3
Molecular Structure:
Molecular Structure of 135616-36-3 ((S,S)-(+)-N,N'-BIS(3,5-DI-TERT-BUTYLSALICYLIDENE)-1,2-CYCLOHEXANEDIAMINE)
Formula: C36H54 N2 O2
Molecular Weight: 546.837
Synonyms: Phenol,2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)-,[1S-[1a(E),2b(E)]]-
Density: 1.03g/cm3
Melting Point: 203-206 °C(lit.)
Boiling Point: 646.3°Cat760mmHg
Flash Point: 115.2°C
Hazard Symbols:
Risk Codes: R36/37/38   
Safety: 5464823
PSA: 65.18000
LogP: 9.13700
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Chemistry

Molecule structure of (S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine (CAS NO.135616-36-3):

IUPAC Name: 2,4-Ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one 
Molecular Weight: 546.82616 [g/mol]
Molecular Formula: C36H54N2O2 
Index of Refraction: 1.535
Molar Refractivity: 168.53 cm3
Molar Volume: 540.7 cm3
Surface Tension: 33.4 dyne/cm
Density: 1.01 g/cm3 
Melting Point: 203-206 °C(lit.)
Flash Point: 421.6 °C
Enthalpy of Vaporization: 94.61 kJ/mol
Boiling Point: 615.2 °C at 760 mmHg
Vapour Pressure: 1E-15 mmHg at 25 °C
XLogP3-AA: 9.5
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 8
Tautomer Count: 6
Exact Mass: 546.418529
MonoIsotopic Mass: 546.418529
Topological Polar Surface Area: 58.2
Heavy Atom Count: 40
Canonical SMILES: CC(C)(C)C1=CC(=CNC2CCCCC2NC=C3C=C(C=C(C3=O)C(C)(C)C)C(C)(C)C)C(=O)C(=C1)
C(C)(C)C
Isomeric SMILES: CC(C)(C)C1=CC(=CN[C@H]2CCCC[C@@H]2NC=C3C=C(C=C(C3=O)C(C)(C)C)C(C)(C)C)C
(=O)C(=C1)C(C)(C)C
InChI: InChI=1S/C36H54N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-22,29-30,37-38H,13-16H2,1-12H3/t29-,30-/m0/s1
InChIKey: FGIQYENVFXNDTF-KYJUHHDHSA-N

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 3
F: 10

Specification

 (S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine (CAS NO.135616-36-3) is also named as 2,2'-{(1S,2S)-Cyclohexane-1,2-diylbis[nitrilo(E)methylylidene]}bis(4,6-di-tert-butylphenol) ; Phenol, 2,2'-[(1S,2S)-1,2-cyclohexanediylbis[nitrilo(E)methylidyne]]bis[4,6-bis(1,1-dimethylethyl)- . (S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine (CAS NO.135616-36-3) is yellow powder.