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Adipic acid, .beta.-citronellyl dodecyl ester

View entire compound with spectra: 1 NMR

Adipic acid, .beta.-citronellyl dodecyl ester
SpectraBase Compound ID Hk1JrtgAINt
InChI InChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-16-23-31-27(29)20-14-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,26H,5-17,19-24H2,1-4H3
InChIKey IQLYIJFJWLLGEX-UHFFFAOYSA-N
Mol Weight 452.7 g/mol
Molecular Formula C28H52O4
Exact Mass 452.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 21Ag1fPJTCA
Name Adipic acid, .beta.-citronellyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.386560150 u
Formula C28H52O4
InChI InChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-16-23-31-27(29)20-14-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,26H,5-17,19-24H2,1-4H3
InChIKey IQLYIJFJWLLGEX-UHFFFAOYSA-N
Molecular Weight 452.720 g/mol
SMILES C(CCCC(OCCC(C)CCC=C(C)C)=O)C(OCCCCCCCCCCCC)=O