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2-Butylbenzene-1,3-dicarboxylic acid

View entire compound with spectra: 1 MS (GC)

2-Butylbenzene-1,3-dicarboxylic acid
SpectraBase Compound ID 7PwPIkmsK68
InChI InChI=1S/C12H14O4/c1-2-3-5-8-9(11(13)14)6-4-7-10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)
InChIKey XBVFRINUJXHFCH-UHFFFAOYSA-N
Mol Weight 222.24 g/mol
Molecular Formula C12H14O4
Exact Mass 222.089209 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4SRjjMa63am
Name 2-Butylbenzene-1,3-dicarboxylic acid
CAS Registry Number 5293-56-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H14O4
InChI InChI=1S/C12H14O4/c1-2-3-5-8-9(11(13)14)6-4-7-10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)
InChIKey XBVFRINUJXHFCH-UHFFFAOYSA-N
Molecular Weight 222.240 g/mol
SMILES OC(c1c(c(C(=O)O)ccc1)CCCC)=O
SPLASH splash10-001i-0910000000-dbb204ef2e31d7cf44ab
Source of Spectrum J-43-729-0
Synonyms 2-Butylisophthalic acid
Wiley ID 1222192