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

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2-Methyl-1-phenyl-2-propanyl butyrate

	Properties	Image
MNX_ID	MNXM116836
reference	chebi:185847
formula	C₁₄H₂₀O₂
global charge	0
mol weight	220.312
InChIKey	SHSGYHAHMQLYRB-UHFFFAOYSA-N
InChI	InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
SMILES	CCCC(=O)OC(C)(C)CC1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
SMILES (mnx)	[CH3:1][CH2:4][CH2:8][C:13](=[O:15])[O:16][C:14]([CH3:2])([CH3:3])[CH2:11][C:12]1=[CH:9][CH:6]=[CH:5][CH:7]=[CH:10]1

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:185847 chebi:185847 SHSGYHAHMQLYRB-UHFFFAOYSA-N	2-Methyl-1-phenyl-2-propanyl butyrate (2-methyl-1-phenylpropan-2-yl) butanoate
hmdb:HMDB0040226 SHSGYHAHMQLYRB-UHFFFAOYSA-N	2-Methyl-1-phenyl-2-propanyl butyrate 1,1-Dimethyl-2-phenylethyl butanoate 1,1-Dimethyl-2-phenylethyl butyrate 2-Benzyl-2-propyl butyrate 2-Methyl-1-phenyl-2-propanyl butyric acid 2-Methyl-1-phenylpropan-2-yl butanoic acid 2-methyl-1-phenylpropan-2-yl butanoate Benzyl dimethyl carbinyl butyrate Benzyl dimethylcarbinyl N-butyrate Benzyl dimethylcarbinyl butyrate Butanoic acid, 1,1-dimethyl-2-phenylethyl ester Butyric acid, alpha,alpha-dimethylphenethyl ester DMBC Butyrate Dimethyl benzyl carbinyl N-butyrate Dimethyl benzyl carbinyl butyrate Dimethylbenzylcarbinyl butyrate FEMA 2394 alpha,alpha-Dimethylphenethyl alcohol, butyrate alpha,alpha-Dimethylphenethyl butyrate
hmdb:HMDB40226	secondary/obsolete/fantasy identifier