Dataset

3-HEPTYL ISOBUTYRATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008561 contains the MS mass spectrum of 3-HEPTYL ISOBUTYRATE with the InChIkey BEOJRFPSYLJBFR-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C11H22O2/c1-5-7-8-10(6-2)13-11(12)9(3)4/h9-10H,5-8H2,1-4H3
SMILES	CCCCC(CC)OC(=O)C(C)C
InChI Key	BEOJRFPSYLJBFR-UHFFFAOYSA-N
Molecular Formula	C11H22O2
Exact Mass	186.162 g/mol

Data and Resources

3-HEPTYL ISOBUTYRATEHTML

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Related Molecule ⌄

heptan-3-yl 2-methylpropanoate

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP008561
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	heptan-3-yl 2-methylpropanoate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
90093304	PubChem
SCHEMBL15636119	SureChEMBL
J260.918E	Nikkaji
The data in this table is sourced from UniChem at EBI.