595-77-7

Name Algestone
CAS 595-77-7
EINECS(EC#) 209-869-2
Molecular Formula C21H30O4
MDL Number MFCD00271948
Molecular Weight 346.46
MOL File 595-77-7.mol
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Chemical Properties

Melting point  225°
alpha  D22 +95° (c = 0.81 in CHCl3)
Boiling point  503.4±50.0 °C(Predicted)
density  1.21±0.1 g/cm3(Predicted)
storage temp.  Refrigerator
solubility  Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Heated)
form  Solid
pka 12.50±0.70(Predicted)
color  White to Off-White
InChI InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/s3
InChIKey CXDWHYOBSJTRJU-RBGHNXGKNA-N
SMILES [C@]12(C)CC[C@]3([H])[C@@]4(C)CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])C[C@@H](O)[C@]2(O)C(=O)C |&1:0,4,6,16,18,21,23,r|
LogP 2.863
CAS DataBase Reference 595-77-7(CAS DataBase Reference)

Safety Data

Symbol(GHS)  Environment (GHS09)
GHS09
Hazard statements  H411
REACH Registrations Active

Hazard Information

Material Safety Data Sheet(MSDS)

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