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Phthalic acid, dodecyl 3-methylbutyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, dodecyl 3-methylbutyl ester
SpectraBase Compound ID 9Uk465E1LYR
InChI InChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-15-19-28-24(26)22-16-13-14-17-23(22)25(27)29-20-18-21(2)3/h13-14,16-17,21H,4-12,15,18-20H2,1-3H3
InChIKey VSUULDRSFOJLDP-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H1baEsNRxc4
Name Phthalic acid, dodecyl 3-methylbutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-15-19-28-24(26)22-16-13-14-17-23(22)25(27)29-20-18-21(2)3/h13-14,16-17,21H,4-12,15,18-20H2,1-3H3
InChIKey VSUULDRSFOJLDP-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=C(C(=CC=C1)C(OCCCCCCCCCCCC)=O)C(OCCC(C)C)=O