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3-Heptanone, 5-methyl-
SpectraBase Compound ID B92rbdsziiO
InChI InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey PSBKJPTZCVYXSD-UHFFFAOYSA-N
Mol Weight 128.21 g/mol
Molecular Formula C8H16O
Exact Mass 128.120115 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GhYyH5yNKhY
Name Heptanone<5-methyl-3->
CAS Registry Number 541-85-5
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 128.120115134 u
Formula C8H16O
GC Column J&W DB-5 (30 m x 0.25 mm ID x 0.25 μm film thickness)
GC Oven Program 60 °C to 246 °C at 3 °C/min.
InChI InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey PSBKJPTZCVYXSD-UHFFFAOYSA-N
Molecular Weight 128.215 g/mol
Nominal Mass 128 u
Number of Peaks 71
SMILES C(C(CC)C)C(CC)=O
SPLASH splash10-0596-9000000000-24de38967f57b5c71a50
Source of Spectrum Adams' Essential Oil Components (GC-MS), Version 4
Wiley ID RA001682