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1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-

View entire compound with spectra: 9 MS (GC)

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-
SpectraBase Compound ID 7zVtFEuMwWi
InChI InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13,17-18H,6-12H2,1-5H3
InChIKey XLNYKQDSHLEWFW-UHFFFAOYSA-N
Mol Weight 316.5 g/mol
Molecular Formula C21H32O2
Exact Mass 316.24023 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5qtMXLvBi5S
Name Methyl neoabietate
CAS Registry Number 3310-97-2
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 316.240230268 u
Formula C21H32O2
GC Column J&W DB-5 (30 m x 0.25 mm ID x 0.25 μm film thickness)
GC Oven Program 60 °C to 246 °C at 3 °C/min.
InChI InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13,17-18H,6-12H2,1-5H3
InChIKey XLNYKQDSHLEWFW-UHFFFAOYSA-N
Molecular Weight 316.485 g/mol
Nominal Mass 316 u
Number of Peaks 177
SMILES CC12C(C(C(OC)=O)(C)CCC2)CCC=2C1CCC(C2)=C(C)C
SPLASH splash10-000i-3901000000-eee5409c96e98041cac7
Source PICEA ABIES, ME ESTERS OF DITERPENE ACIDS
Source of Spectrum Adams' Essential Oil Components (GC-MS), Version 4
Wiley ID RA001890