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Butanoic acid,2-methyl-,1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-ylester (28152-97-8)

Identification
Name:Butanoic acid,2-methyl-,1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-ylester
Synonyms:Butanoicacid, 2-methyl-,1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-ylester, [1aR-(1aa,1bb,4ab,7aa,7ba,8a,9aa)]- (9CI); Butyric acid, 2-methyl-, 9a-ester with 1,1aa,1bb,4,4a,7aa,7b,8,9,9a-decahydro-4ab,7ba,9aa-trihydroxy-3-(hydroxymethyl)-1,1,6,8a-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one(8CI); 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1aa,1bb,4,4a,7aa,7b,8,9,9a-decahydro-4ab,7ba,9aa-trihydroxy-3-(hydroxymethyl)-1,1,6,8a-tetramethyl-,9a-(2-methylbutyrate) (8CI); 9aH-Cyclopropa[3,4]benz[1,2-e]azulene, butanoicacid deriv.; 12-Deoxyphorbol 13-(2-methylbutyrate)
CAS:28152-97-8
Molecular Formula: C25H36 O6
Molecular Weight: 432.61
InChI: InChI=1/C25H36O6/c1-7-13(2)21(28)31-24-10-15(4)25(30)17(19(24)22(24,5)6)9-16(12-26)11-23(29)18(25)8-14(3)20(23)27/h8-9,13,15,17-19,26,29-30H,7,10-12H2,1-6H3/t13?,15-,17+,18-,19-,23-,24+,25-/m1/s1
Molecular Structure: (C25H36O6) Butanoicacid, 2-methyl-,1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8...
Properties
Flash Point: 189.7°C
Boiling Point: 574.8°Cat760mmHg
Density:1.24g/cm3
Refractive index:1.581
Specification:

Descriptors Computed from Structure about 12-Deoxyphorbol-13alpha-methylbutyrate(CAS NO.28152-97-8) is:
Canonical SMILES: CCC(C)C(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C
Isomeric SMILES: CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C
InChI: InChI=1S/C25H36O6/c1-7-13(2)21(28)31-24-10-15(4)25(30)17(19(24)22(24,5)6)9-16(12-26)11-23(29)18(25)8-14(3)20(23)27/h8-9,13,15,17-19,26,29-30H,7,10-12H2,1-6H3/t13?,15-,17+,18-,19-,23-,24+,25-/m1/s1
InChIKey: UTWPUNYNNNYPEZ-ABNKIXKLSA-N

Flash Point: 189.7°C
Safety Data
 

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