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

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Phthalic acid, hexadecyl trans-hex-3-enyl ester
SpectraBase Compound ID IyOV2LAuYrO
InChI InChI=1S/C30H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-22-26-34-30(32)28-24-20-19-23-27(28)29(31)33-25-21-8-6-4-2/h6,8,19-20,23-24H,3-5,7,9-18,21-22,25-26H2,1-2H3/b8-6+
InChIKey NIWQTKYMCPLYOK-SOFGYWHQSA-N
Mol Weight 472.7 g/mol
Molecular Formula C30H48O4
Exact Mass 472.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5Fz9AW8sUnU
Name Phthalic acid, hexadecyl trans-hex-3-enyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 472.355260022 u
Formula C30H48O4
InChI InChI=1S/C30H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-22-26-34-30(32)28-24-20-19-23-27(28)29(31)33-25-21-8-6-4-2/h6,8,19-20,23-24H,3-5,7,9-18,21-22,25-26H2,1-2H3/b8-6+
InChIKey NIWQTKYMCPLYOK-SOFGYWHQSA-N
Molecular Weight 472.710 g/mol
SMILES C1(=CC=CC=C1C(OCCCCCCCCCCCCCCCC)=O)C(OCC\C=C\CC)=O