Summary

IMPPAT Phytochemical identifier: IMPHY006032

Phytochemical name: 2-Ethylhexanol

Synonymous chemical names:
2 ethyl-1-hexanol,, 2-ethyl hexanol, 2-ethyl-1-hexanol, 2-ethylhexan-1 -ol, 2-ethylhexan-1-ol, 2-ethylhexanol, ethyl-2-hexanol

External chemical identifiers:
CID:7720, ChEMBL:CHEMBL31637, ChEBI:16011, FDASRS:XZV7TAA77P, SureChEMBL:SCHEMBL16324, MolPort-001-787-201

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Chemical structure information

SMILES:
CCCCC(CO)CC

InChI:
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

InChIKey:
YIWUKEYIRIRTPP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCO))CC

Functional groups:
CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.498

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Chemical structure download