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Phthalic acid, pentadecyl trans-hex-3-enyl ester

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Phthalic acid, pentadecyl trans-hex-3-enyl ester
SpectraBase Compound ID K59RevoD224
InChI InChI=1S/C29H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-8-6-4-2/h6,8,18-19,22-23H,3-5,7,9-17,20-21,24-25H2,1-2H3/b8-6+
InChIKey MXMVDZVYKLRZRW-SOFGYWHQSA-N
Mol Weight 458.7 g/mol
Molecular Formula C29H46O4
Exact Mass 458.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5qlfTsxV7Nw
Name Phthalic acid, pentadecyl trans-hex-3-enyl ester
Comments Computed using HOSE algorithm
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Exact Mass 458.339609957 u
Formula C29H46O4
InChI InChI=1S/C29H46O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-8-6-4-2/h6,8,18-19,22-23H,3-5,7,9-17,20-21,24-25H2,1-2H3/b8-6+
InChIKey MXMVDZVYKLRZRW-SOFGYWHQSA-N
Molecular Weight 458.683 g/mol
SMILES C1(=CC=CC=C1C(OCCCCCCCCCCCCCCC)=O)C(OCC\C=C\CC)=O