Summary

IMPPAT Phytochemical identifier: IMPHY012059

Phytochemical name: Isobutanol

Synonymous chemical names:
2-methyl propan-1-ol, 2-methyl propano, 2-methyl-1-propanol, 2-methylpropan- 1-0l, 2-methylpropan-1-ol, butanol(iso), isobutanol, isobutyl alcohol

External chemical identifiers:
CID:6560, ChEMBL:CHEMBL269630, ChEBI:46645, ZINC:ZINC000001687155, FDASRS:56F9Z98TEM, SureChEMBL:SCHEMBL969, MolPort-001-785-833

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Chemical structure information

SMILES:
OCC(C)C

InChI:
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChIKey:
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

DeepSMILES:
OCCC)C

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: 0.707

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Chemical structure download