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Phosphoric acid, diethyl 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-oxo-1H-benzocyclohepten -6-yl ester, (4a.alpha.,6.beta.,9a.alpha.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

Phosphoric acid, diethyl 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-oxo-1H-benzocyclohepten -6-yl ester, (4a.alpha.,6.beta.,9a.alpha.)-(.+-.)-
SpectraBase Compound ID EGl2oeIhCF8
InChI InChI=1S/C18H31O5P/c1-6-21-24(20,22-7-2)23-17-11-10-16(19)14-9-8-13(3)12-15(14)18(17,4)5/h12,14-15,17H,6-11H2,1-5H3/t14-,15+,17-/m1/s1
InChIKey QSXBDVLFPGIYDQ-HLLBOEOZSA-N
Mol Weight 358.41 g/mol
Molecular Formula C18H31O5P
Exact Mass 358.190911 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID K3sJ0somYL3
Name Phosphoric acid, diethyl 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-oxo-1H-benzocyclohepten -6-yl ester, (4a.alpha.,6.beta.,9a.alpha.)-(.+-.)-
Alternate Name(s) (4aR*,9aS*)-8-trans-diethoxyphosphoryloxy-4,4a,5,6,7,8,9,9a-octahydro-2,9,9-trimethyl-3H-benzocyclohepten-5-one (4aS,6R,9aR)-3,5,5-trimethyl-9-oxo-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[a]cyclohepten-6-yl diethyl phosphate
CAS Registry Number 80868-33-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H31O5P
InChI InChI=1S/C18H31O5P/c1-6-21-24(20,22-7-2)23-17-11-10-16(19)14-9-8-13(3)12-15(14)18(17,4)5/h12,14-15,17H,6-11H2,1-5H3/t14-,15+,17-/m1/s1
InChIKey QSXBDVLFPGIYDQ-HLLBOEOZSA-N
Molecular Weight 358.415 g/mol
SMILES [C@@]12(C([C@](OP(=O)(OCC)OCC)(CCC([C@@]2(CCC(=C1)C)[H])=O)[H])(C)C)[H]
SPLASH splash10-0a4i-0910000000-bd74c7e0b034d7a072c3
Source of Spectrum H-64-2596-0
Wiley ID 1346939