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JIux0mZBtz6
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Benzoic acid, 4-(1-methylethyl)-, methyl ester
SpectraBase Compound ID LiLHtyizqBY
InChI InChI=1S/C11H14O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h4-8H,1-3H3
InChIKey IPIVTJSCIHXKOE-UHFFFAOYSA-N
Mol Weight 178.23 g/mol
Molecular Formula C11H14O2
Exact Mass 178.09938 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JIux0mZBtz6
Name 4-(1-Methylethyl)benzoic acid methyl ester
CAS Registry Number 20185-55-1
Classification Chemical
Comments Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found)
Copyright Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 178.099379689 u
Formula C11H14O2
InChI InChI=1S/C11H14O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h4-8H,1-3H3
InChIKey IPIVTJSCIHXKOE-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 178.231 g/mol
Nominal Mass 178 u
Quality 919
Retention Index 1291
SMILES C=1(C(OC)=O)C=CC(=CC1)C(C)C
SPLASH splash10-0400-5900000000-0cfef2f0f028dd1a48cb
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms methyl 4-(propan-2-yl)benzoate
Technique GC/MS
Wiley ID DD2024_005547
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