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8-[(2S,3R,4S,6R)-4-chloro-2,6-dihexyl-3-oxanyl]octanoic acid methyl ester
SpectraBase Compound ID GuOKwA3zIG2
InChI InChI=1S/C26H49ClO3/c1-4-6-8-13-17-22-21-24(27)23(25(30-22)19-15-9-7-5-2)18-14-11-10-12-16-20-26(28)29-3/h22-25H,4-21H2,1-3H3/t22-,23+,24+,25+/m1/s1
InChIKey OKYSLUTUICAAMH-ROHNOIKCSA-N
Mol Weight 445.1 g/mol
Molecular Formula C26H49ClO3
Exact Mass 444.337023 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2cAYTYADG0R
Name 8-[(2S,3R,4S,6R)-4-chloro-2,6-dihexyl-3-oxanyl]octanoic acid methyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H49ClO3
InChI InChI=1S/C26H49ClO3/c1-4-6-8-13-17-22-21-24(27)23(25(30-22)19-15-9-7-5-2)18-14-11-10-12-16-20-26(28)29-3/h22-25H,4-21H2,1-3H3/t22-,23+,24+,25+/m1/s1
InChIKey OKYSLUTUICAAMH-ROHNOIKCSA-N
Molecular Weight 445.128 g/mol
SMILES [C@@]1(O[C@@](C[C@@]([C@@]1(CCCCCCCC(=O)OC)[H])(Cl)[H])(CCCCCC)[H])(CCCCCC)[H]
SPLASH splash10-00di-0049000000-ffb7bdd867ec067e8384
Source of Spectrum U1-0-2636-3
Synonyms 8-[(2S,3R,4S,6R)-4-chloro-2,6-dihexyl-tetrahydropyran-3-yl]caprylic acid methyl ester Methyl 8-[(2S,3R,4S,6R)-4-chloranyl-2,6-dihexyl-oxan-3-yl]octanoate Methyl 8-[(2S,3R,4S,6R)-4-chloro-2,6-dihexyl-tetrahydropyran-3-yl]octanoate Methyl 8-[(2S,3R,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate
Wiley ID 1589958