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Phthalic acid, cyclohexylmethyl neopentyl ester

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Phthalic acid, cyclohexylmethyl neopentyl ester
SpectraBase Compound ID 3lfkcH331JO
InChI InChI=1S/C20H28O4/c1-20(2,3)14-24-19(22)17-12-8-7-11-16(17)18(21)23-13-15-9-5-4-6-10-15/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
InChIKey IITURPKTHBVYDU-UHFFFAOYSA-N
Mol Weight 332.44 g/mol
Molecular Formula C20H28O4
Exact Mass 332.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2ORIgogUmt3
Name Phthalic acid, cyclohexylmethyl neopentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 332.198759378 u
Formula C20H28O4
InChI InChI=1S/C20H28O4/c1-20(2,3)14-24-19(22)17-12-8-7-11-16(17)18(21)23-13-15-9-5-4-6-10-15/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
InChIKey IITURPKTHBVYDU-UHFFFAOYSA-N
Molecular Weight 332.440 g/mol
SMILES C1=C(C(=CC=C1)C(OCC1CCCCC1)=O)C(OCC(C)(C)C)=O