1434-54-4

Name 5-PREGNEN-3BETA-OL-20-ONE-16ALPHA-CARBONITRILE
CAS 1434-54-4
Molecular Formula C22H31NO2
MDL Number MFCD00079212
Molecular Weight 341.49
MOL File 1434-54-4.mol
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Chemical Properties

Melting point  225-228 °C(Solv: methanol (67-56-1); benzene (71-43-2))
Boiling point  508.5±50.0 °C(Predicted)
density  1.13±0.1 g/cm3(Predicted)
Fp  93 °C
storage temp.  2-8°C
solubility  Acetonitrile: 1 mg/ml; Ethanol: 1 mg/ml; Methanol: 1 mg/ml
form  White to off-white solid.
pka 14.95±0.70(Predicted)
color  White to off-white
biological source synthetic (organic)
InChI 1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKey VSBHRRMYCDQLJF-ZDNYCOCVSA-N
SMILES C[C@@]12[C@](C[C@@H](C#N)[C@@H]2C(C)=O)([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC1
EPA Substance Registry System Pregn-5-ene-16-carbonitrile, 3-hydroxy-20-oxo-, (3.beta.,16.alpha.)- (1434-54-4)

Safety Data

WGK Germany  3
RTECS  TU4536500
Storage Class 11 - Combustible Solids

Hazard Information

Spectrum Detail

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