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METHYL-ZIZA-6(13)-EN-12-OATE

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METHYL-ZIZA-6(13)-EN-12-OATE
SpectraBase Compound ID 5uEMrP1xO8s
InChI InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,16-/m1/s1
InChIKey DZVKVIGAEDEAIN-BRXULGCHSA-N
Mol Weight 248.37 g/mol
Molecular Formula C16H24O2
Exact Mass 248.17763 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2grCVRr53P4
Name 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, [3S-(3.alpha.,3a.alpha.,6.alpha.,8a.alpha.)]-
CAS Registry Number 18444-89-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H24O2
InChI InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,16-/m1/s1
InChIKey DZVKVIGAEDEAIN-BRXULGCHSA-N
Molecular Weight 248.366 g/mol
SMILES [C@@]123[C@@](C(=C)C([C@](C3)([H])CC1)(C)C)(CC[C@@]2(C(=O)OC)[H])[H]
SPLASH splash10-00kp-4910000000-a74e1722c08e4289f1dc
Source of Spectrum JX-2015-6-7943
Synonyms 1H-3a,6-Methanoazulene-3-carboxylic acid, 3,3.beta.,4,5,6.beta.,7,8,8a.alpha.-octahydro-7,7-dimethyl-8-methylene-, methyl ester 1H-3a,6-methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)- 1H-3a.beta.,6-Methanoazulene-3-carboxylic acid, 2,3.beta.,4,5,6.alpha.,7,8,8a.alpha.-octahydro-7,7-dimethyl-8-methylene-, methyl ester Methyl (3S-(3alpha,3aalpha,6alpha,8aalpha))-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylate Methyl zizanoate Methyl khusenate (3S,3aR,6R,8aS)-methyl 7,7-dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylate EINECS 242-326-8
Wiley ID 1729779