MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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isobutyl acetate

	Properties	Image
MNX_ID	MNXM57835
reference	chebi:50569
formula	C₆H₁₂O₂
global charge	0
mol weight	116.16
InChIKey	GJRQTCIYDGXPES-UHFFFAOYSA-N
InChI	InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
SMILES	CC(=O)OCC(C)C

MNX internals

InChI (mnx)	InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
SMILES (mnx)	[CH3:1][CH:5]([CH3:2])[CH2:4][O:8][C:6]([CH3:3])=[O:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:50569 chebi:50569 GJRQTCIYDGXPES-UHFFFAOYSA-N	isobutyl acetate 2-methyl-1-propyl acetate 2-methylpropyl acetate 2-methylpropyl ethanoate Essigsaeureisobutylester Isobutylacetat Isobutylazetat acetate d'isobutyle acetic acid, 2-methylpropyl ester acetic acid, isobutyl ester beta-methylpropyl ethanoate i-butyl acetate isobutyl ethanoate
hmdb:HMDB0031246 GJRQTCIYDGXPES-UHFFFAOYSA-N	2-Methylpropyl acetate 2-Methyl-1-propanol, acetate 2-Methyl-1-propyl acetate 2-Methyl-1-propyl acetic acid 2-Methylpropyl acetate, 9ci 2-Methylpropyl acetic acid 2-Methylpropyl ethanoate 2-Methylpropyl ethanoic acid 2-methylpropyl acetate Acetate d'isobutyle Acetate, 2-methylpropyl ester Acetate, isobutyl ester Acetic acid d'isobutyle Acetic acid, 2-methylpropyl ester Acetic acid, isobutyl ester Essigsaeureisobutylester FEMA 2175 I-butyl acetate I-butyl acetic acid Isobutyl acetate Isobutyl acetate FCC Isobutyl acetate, 8ci Isobutyl acetic acid Isobutyl ethanoate Isobutyl ethanoic acid Isobutylacetat Isobutylacetate Isobutylazetat Isobutylester kyseliny octove b-Methylpropyl ethanoate b-Methylpropyl ethanoic acid beta -Methylpropyl ethanoate beta-Methylpropyl ethanoate beta-Methylpropyl ethanoic acid beta-methylpropyl ethanoate beta-methylpropyl ethanoic acid isobutyl acetate
seed.compound:cpd35763 seedM:cpd35763 GJRQTCIYDGXPES-UHFFFAOYSA-N	2-methyl-1-propyl acetate 2-methylpropyl acetate 2-methylpropyl ethanoate isobutyl ethanoate
bigg.metabolite:ibutac biggM:ibutac sabiork.compound:28807 sabiorkM:28807 GJRQTCIYDGXPES-UHFFFAOYSA-N	Isobutyl acetate
metacyc.compound:CPD-19628 metacycM:CPD-19628 GJRQTCIYDGXPES-UHFFFAOYSA-N	isobutyl acetate 2-methyl-1-propyl acetate 2-methylpropyl acetate 2-methylpropyl ethanoate isobutyl ethanoate
seed.compound:cpd16884 seedM:cpd16884	isobutyl acetate ibutac
hmdb:HMDB31246 biggM:M_ibutac seedM:M_cpd16884 seedM:M_cpd35763	secondary/obsolete/fantasy identifier