Summary

IMPPAT Phytochemical identifier: IMPHY004541

Phytochemical name: 3-Octyl acetate

Synonymous chemical names:
3-octanol acetate, 3-octanol,acetate, 3-octyi acetate, 3-octyl-acetate, 3-octylacetate, octan-3-yl acetate

External chemical identifiers:
CID:521238, FDASRS:8M41FR2J6W, SureChEMBL:SCHEMBL112743

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Chemical structure information

SMILES:
CCCCCC(OC(=O)C)CC

InChI:
InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3

InChIKey:
STZUZYMKSMSTOU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C)))CC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.55

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Chemical structure download