heptan-2-ol (CHEBI:88815)

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ChEBI Name	heptan-2-ol

ChEBI ID	CHEBI:88815

Definition	A secondary alcohol that is heptane substituted by a hydroxy group at position 2.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C7H16O

Net Charge

Average Mass

116.204

Monoisotopic Mass

116.12012

InChI

InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

InChIKey

CETWDUZRCINIHU-UHFFFAOYSA-N

SMILES

CCCCCC(C)O

Metabolite of Species	Details
Bacillus subtilis (NCBI:txid1423)	of strain N-18 See: PubMed
Homo sapiens (NCBI:txid9606)	Found in faeces (UBERON:0001988). See: PubMed

Roles Classification
Biological Role(s):	bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. 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	heptan-2-ol (CHEBI:88815) has role bacterial metabolite (CHEBI:76969) heptan-2-ol (CHEBI:88815) has role plant metabolite (CHEBI:76924) heptan-2-ol (CHEBI:88815) is a heptanol (CHEBI:195607) heptan-2-ol (CHEBI:88815) is a secondary alcohol (CHEBI:35681)

Incoming	(2S)-2-heptanol (CHEBI:87378) is a heptan-2-ol (CHEBI:88815)

IUPAC Name

heptan-2-ol

Registry Number	Type	Source
543-49-7	CAS Registry Number	NIST Chemistry WebBook

Last Modified

25 October 2023