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CHEBI:179170 - heptan-3-ol

Default Structure
ChEBI IDCHEBI:179170
ChEBI Nameheptan-3-ol
Stars
DefinitionA secondary alcohol that is heptane substituted by a hydroxy group at position 3.
Last Modified24 October 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC7H16O
Net Charge0
Average Mass116.204
Monoisotopic Mass116.12012
SMILESCCCCC(O)CC
InChIInChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
InChIKeyRZKSECIXORKHQS-UHFFFAOYSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Coffea arabica (ncbitaxon:13443) - PubMed (35685183)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
heptan-3-ol (CHEBI:179170) has role plant metabolite (CHEBI:76924)
heptan-3-ol (CHEBI:179170) is a heptanol (CHEBI:195607)
heptan-3-ol (CHEBI:179170) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
heptan-3-ol
Synonyms  Source
1-ethyl-1-pentanolNIST Chemistry WebBook
3-heptanolNIST Chemistry WebBook
3-heptyl alcoholChEBI
3-hydroxyheptaneNIST Chemistry WebBook
butyl ethyl carbinolChEBI
butylethylcarbinolChEBI
Manual XrefsDatabases
11036ChemSpider
3-HeptanolWikipedia
HMDB0031481HMDB
LMFA05000483LIPID MAPS
Registry NumbersSources
Reaxys:1719067Reaxys
CAS:589-82-2NIST Chemistry WebBook
Citations