5-Hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate

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Systematic / IUPAC Name: [5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate

ID: Reference7965

Other Names: Pentanoic acid, 3-methyl-, 5-hydroxy-3-(hydroxymethyl)-6-(1-methylethyl)-2-oxo-3-cyclohexen-1-yl ester

Formula: C16H26O5

Spectral Data

5-Hydroxy-3-(hydroxymethyl)-6-isopropyl-2-oxo-3-cyclohexen-1-yl 3-methylpentanoate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 112
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 5/16/2018 8:28:00 AM
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Identificators

InChI InChI=1S/C16H26O5/c1-5-10(4)6-13(19)21-16-14(9(2)3)12(18)7-11(8-17)15(16)20/h7,9-10,12,14,16-18H,5-6,8H2,1-4H3
InChI Key BUOADWXGPJXKRM-UHFFFAOYSA-N
Canonical SMILES CCC(C)CC(=O)OC1C(C(C=C(C1=O)CO)O)C(C)C
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Other Names Pentanoic acid, 3-methyl-, 5-hydroxy-3-(hydroxymethyl)-6-(1-methylethyl)-2-oxo-3-cyclohexen-1-yl ester

In Other Databases

PubChem 45359639
ChemSpider 22370182