Dataset

3-METHYL-1-BUTANOL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP005672 contains the MS mass spectrum of 3-METHYL-1-BUTANOL with the InChIkey PHTQWCKDNZKARW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
SMILES	OCCC(C)C
InChI Key	PHTQWCKDNZKARW-UHFFFAOYSA-N
Molecular Formula	C5H12O
Exact Mass	88.089 g/mol

Data and Resources

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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-JP005672
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:55:35.969022
MetadataModified	2024-01-11T15:55:36.132614
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID3025469	EPA CompTox Dashboard
LMFA05000108	LipidMaps
ZINC000000896830	ZINC
6540	Brenda
8008	Brenda
184450	Brenda
12566	Brenda
49782	Brenda
MTBLC15837	Metabolights
4905	Brenda
215041	Brenda
CB8852971	ChemicalBook
214576	Brenda
15837	Rhea
HMDB0006007	Human Metabolome Database
3601	Brenda
38583	Brenda
31260	PubChem
PD008070	ProbesDrugs
DEM9NIT1J4	FDA SRS
15170401	PubChem: Thomson Pharma
6423-06-9	ACToR
123-51-3	ACToR
J2.011G	Nikkaji
SCHEMBL12054	SureChEMBL
10008667	NMRShiftDB
MCULE-7411270401	Mcule
DB02296	DrugBank
C07328	KEGG Ligand
CHEMBL372396	ChEMBL
15837	ChEBI
494081	eMolecules
The data in this table is sourced from UniChem at EBI.