Summary

IMPPAT Phytochemical identifier: IMPHY015730

Phytochemical name: 3-Hexanol

Synonymous chemical names:
3-hexanol, 3-hexen-1-ol*, 3-hexenoi”, 3-hexenol*, hexan-3-ol

External chemical identifiers:
CID:12178, ChEMBL:CHEMBL46678, ChEBI:88653, FDASRS:I1ZTO95J84, SureChEMBL:SCHEMBL15033, MolPort-001-759-239

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Chemical structure information

SMILES:
CCCC(CC)O

InChI:
InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3

InChIKey:
ZOCHHNOQQHDWHG-UHFFFAOYSA-N

DeepSMILES:
CCCCCC))O

Functional groups:
CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.501

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Chemical structure download