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Pimelic acid, 4-methyl-2-pentyl 3-phenylpropyl ester
SpectraBase Compound ID 99xWFgJowIm
InChI InChI=1S/C22H34O4/c1-18(2)17-19(3)26-22(24)15-9-5-8-14-21(23)25-16-10-13-20-11-6-4-7-12-20/h4,6-7,11-12,18-19H,5,8-10,13-17H2,1-3H3
InChIKey GXAGWHDYQDXRMW-UHFFFAOYSA-N
Mol Weight 362.5 g/mol
Molecular Formula C22H34O4
Exact Mass 362.24571 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CKk6oCJnZI3
Name Pimelic acid, 4-methyl-2-pentyl 3-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 362.245709571 u
Formula C22H34O4
InChI InChI=1S/C22H34O4/c1-18(2)17-19(3)26-22(24)15-9-5-8-14-21(23)25-16-10-13-20-11-6-4-7-12-20/h4,6-7,11-12,18-19H,5,8-10,13-17H2,1-3H3
InChIKey GXAGWHDYQDXRMW-UHFFFAOYSA-N
Molecular Weight 362.510 g/mol
SMILES C(OCCCC1=CC=CC=C1)(=O)CCCCCC(OC(CC(C)C)C)=O