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(3aR*,3S*,6aR*)-Acetic acid (4-chloro-4-methyl-5-oxo-3a,5,6,6a-tetrahydro-4H-pentalen-1-ylidene)methyl ester

View entire compound with spectra: 1 MS (GC)

(3aR*,3S*,6aR*)-Acetic acid (4-chloro-4-methyl-5-oxo-3a,5,6,6a-tetrahydro-4H-pentalen-1-ylidene)methyl ester
SpectraBase Compound ID r2LnjiMqiB
InChI InChI=1S/C12H13ClO3/c1-7(14)16-6-8-3-4-10-9(8)5-11(15)12(10,2)13/h3-4,6,9-10H,5H2,1-2H3/b8-6+/t9-,10+,12-/m0/s1
InChIKey NBNQHZMCNUQVQF-WBEXQIEUSA-N
Mol Weight 240.69 g/mol
Molecular Formula C12H13ClO3
Exact Mass 240.055322 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID E3Rk8hgRVN
Name (3aR*,3S*,6aR*)-Acetic acid (4-chloro-4-methyl-5-oxo-3a,5,6,6a-tetrahydro-4H-pentalen-1-ylidene)methyl ester
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H13ClO3
InChI InChI=1S/C12H13ClO3/c1-7(14)16-6-8-3-4-10-9(8)5-11(15)12(10,2)13/h3-4,6,9-10H,5H2,1-2H3/b8-6+/t9-,10+,12-/m0/s1
InChIKey NBNQHZMCNUQVQF-WBEXQIEUSA-N
Molecular Weight 240.686 g/mol
SMILES [C@]12([C@@](C(=O)C[C@]2(\C(=C\OC(=O)C)C=C1)[H])(Cl)C)[H]
SPLASH splash10-0006-9020000000-b7bf246ff1288b2a44c9
Source of Spectrum J-64-661-8
Synonyms (3aR*,4S*,6aR*)-Acetic acid (4-chloro-4-methyl-5-oxo-3a,5,6,6a-tetrahydro-4H-pentalen-1-ylidenr)methyl ester (E)-((3aR,4S,6aR)-4-chloro-4-methyl-5-oxo-4,5,6,6a-tetrahydro-1(3aH)-pentalenylidene)methyl acetate acetic acid[(E)-[(3aR,4S,6aR)-4-chloro-4-methyl-5-oxo-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl]ester acetic acid[(E)-[(3aR,4S,6aR)-4-chloro-5-keto-4-methyl-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl]ester [(E)-[(3aR,4S,6aR)-4-chloranyl-4-methyl-5-oxidanylidene-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl]ethanoate [(E)-[(3aR,4S,6aR)-4-chloro-4-methyl-5-oxo-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl]acetate acetic acid [(E)-[(3aR,4S,6aR)-4-chloro-4-methyl-5-oxo-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl] ester [(E)-[(3aR,4S,6aR)-4-chloro-4-methyl-5-oxo-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl] acetate [(E)-[(3aR,4S,6aR)-4-chloranyl-4-methyl-5-oxidanylidene-6,6a-dihydro-3aH-pentalen-1-ylidene]methyl] ethanoate
Wiley ID 1529197