CHEBI:179170 - heptan-3-ol

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ChEBI Name heptan-3-ol
ChEBI ID CHEBI:179170
Definition A secondary alcohol that is heptane substituted by a hydroxy group at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter MetaboLights
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Formula C7H16O
Net Charge 0
Average Mass 116.204
Monoisotopic Mass 116.12012
InChI InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
InChIKey RZKSECIXORKHQS-UHFFFAOYSA-N
SMILES CCCCC(O)CC
Metabolite of Species Details
Coffea arabica (NCBI:txid13443) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing 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 Sources
1-ethyl-1-pentanol NIST Chemistry WebBook
3-heptanol NIST Chemistry WebBook
3-heptyl alcohol ChEBI
3-hydroxyheptane NIST Chemistry WebBook
butyl ethyl carbinol ChEBI
butylethylcarbinol ChEBI
ethyl-n-butylcarbinol NIST Chemistry WebBook
ethylbutylcarbinol NIST Chemistry WebBook
heptanol-3 NIST Chemistry WebBook
n-heptan-3-ol NIST Chemistry WebBook
Manual Xrefs Databases
11036 ChemSpider
3-Heptanol Wikipedia
HMDB0031481 HMDB
LMFA05000483 LIPID MAPS
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Registry Numbers Types Sources
1719067 Reaxys Registry Number Reaxys
589-82-2 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
33009700 PubMed citation Europe PMC
35685183 PubMed citation Europe PMC
36553690 PubMed citation Europe PMC
37306945 PubMed citation Europe PMC
Last Modified
24 October 2023