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

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octyl acetate

	Properties	Image
MNX_ID	MNXM100604
reference	chebi:87495
formula	C₁₀H₂₀O₂
global charge	0
mol weight	172.268
InChIKey	YLYBTZIQSIBWLI-UHFFFAOYSA-N
InChI	InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
SMILES	CCCCCCCCOC(C)=O

MNX internals

InChI (mnx)	InChI=1/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][O:12][C:10]([CH3:2])=[O:11]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87495 chebi:87495 YLYBTZIQSIBWLI-UHFFFAOYSA-N	octyl acetate Caprylyl acetate Octyl ethanoate n-Octanyl acetate
hmdb:HMDB0038602 YLYBTZIQSIBWLI-UHFFFAOYSA-N	Octyl acetate 1-Octanol acetate 1-Octyl acetate 2-Ethylhexyl acetate Acetate C-8 Acetic acid N-octyl ester Acetic acid octyl ester Acetic acid, octyl ester Caprylyl acetate Caprylyl acetic acid FEMA 2806 N-Octanyl acetate N-Octanyl acetic acid N-Octyl acetate N-Octyl ethanoate Octanol acetate Octyl acetate, normal Octyl acetic acid Octyl alcohol acetate Octyl ethanoate Octyl ethanoic acid octyl acetate
lipidmaps:LMFA07010197 lipidmapsM:LMFA07010197 YLYBTZIQSIBWLI-UHFFFAOYSA-N	Octyl acetate Octyl acetate SFE 10:0
metacyc.compound:CPD-22643 metacycM:CPD-22643 YLYBTZIQSIBWLI-UHFFFAOYSA-N	octyl acetate
hmdb:HMDB38602	secondary/obsolete/fantasy identifier