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(3-Methylbutyl)-p-toluate
SpectraBase Compound ID 4Raa7ewRp8R
InChI InChI=1S/C13H18O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKey WDNOGGRIGNCXKH-UHFFFAOYSA-N
Mol Weight 206.28 g/mol
Molecular Formula C13H18O2
Exact Mass 206.13068 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6qhd1ZgcSwJ
Name (3-Methylbutyl)-p-toluate
CAS Registry Number 331810-91-4
Classification Chemical
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 206.130679818 u
Formula C13H18O2
InChI InChI=1S/C13H18O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKey WDNOGGRIGNCXKH-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 206.285 g/mol
Nominal Mass 206 u
Quality 943
Retention Index 1546
SMILES C=1(C(OCCC(C)C)=O)C=CC(=CC1)C
SPLASH splash10-01bl-9600000000-e4f670c2b9044997a7c9
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 4-Methylbenzoic acid isoamyl ester p-Toluic acid 3-methylbutyl ester 4-Methylbenzoic acid-3-methylbutyl ester
Technique GC/MS
Wiley ID DD2024_010319