18684-55-4

Name 7-oxodehydroabietic acid
CAS 18684-55-4
Molecular Formula C20H26O3
MDL Number MFCD01699051
Molecular Weight 314.42
MOL File 18684-55-4.mol
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Chemical Properties

Melting point  90-91 °C
Boiling point  475.4±45.0 °C(Predicted)
density  1.122±0.06 g/cm3(Predicted)
storage temp.  Store at -20°C
form  Solid
pka 4.52±0.40(Predicted)
color  White to off-white
InChI InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
Contact allergens
7-Oxodehydroabietic acid is an autooxidation product of dehydroabietic acid, and an allergen contained in colophony.
InChIKey MSWJSDLNPCSSNW-MISYRCLQSA-N
SMILES [C@@]1(C)(C(O)=O)[C@@]2([H])[C@@](C)(C3=C(C(=O)C2)C=C(C(C)C)C=C3)CCC1
EPA Substance Registry System 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)- (18684-55-4)

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