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Phthalic acid, 2-(1-adamantyl)ethyl heptyl ester
SpectraBase Compound ID 3DhWIcN6pub
InChI InChI=1S/C27H38O4/c1-2-3-4-5-8-12-30-25(28)23-9-6-7-10-24(23)26(29)31-13-11-27-17-20-14-21(18-27)16-22(15-20)19-27/h6-7,9-10,20-22H,2-5,8,11-19H2,1H3
InChIKey KCFBIYOYEGHCHI-UHFFFAOYSA-N
Mol Weight 426.6 g/mol
Molecular Formula C27H38O4
Exact Mass 426.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5V5FNfphYah
Name Phthalic acid, 2-(1-adamantyl)ethyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 426.277009700 u
Formula C27H38O4
InChI InChI=1S/C27H38O4/c1-2-3-4-5-8-12-30-25(28)23-9-6-7-10-24(23)26(29)31-13-11-27-17-20-14-21(18-27)16-22(15-20)19-27/h6-7,9-10,20-22H,2-5,8,11-19H2,1H3
InChIKey KCFBIYOYEGHCHI-UHFFFAOYSA-N
Molecular Weight 426.597 g/mol
SMILES C(OCCC12CC3CC(C2)CC(C1)C3)(=O)C1=C(C=CC=C1)C(OCCCCCCC)=O