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Methyl labdan-15-oate

View entire compound with spectra: 2 MS (GC)

Methyl labdan-15-oate
SpectraBase Compound ID AVOpR5OsikW
InChI InChI=1S/C21H38O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18-,21+/m0/s1
InChIKey XXPXTLXIXAJIIH-ZZAJSIFASA-N
Mol Weight 322.5 g/mol
Molecular Formula C21H38O2
Exact Mass 322.28718 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FAP6CtNs8wg
Name Methyl labdan-15-oate
Alternate Name(s) labdanic acid methyl ester Methyl (3S)-5-[(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methylpentanoate Methyl labdanoate
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Formula C21H38O2
InChI InChI=1S/C21H38O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18-,21+/m0/s1
InChIKey XXPXTLXIXAJIIH-ZZAJSIFASA-N
Molecular Weight 322.533 g/mol
SMILES [C@@]12([C@](C(C)(C)CCC2)(CC[C@@]([C@@]1(CC[C@@](CC(=O)OC)(C)[H])[H])(C)[H])[H])C
SPLASH splash10-00di-0819000000-150ea7354ca724ab17ad
Source of Spectrum Va-0-0-0
Wiley ID 738948