Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012900

Phytochemical name: 1-Methylheptyl acetate

Synonymous chemical names:
sec-octyl acetate, 2-octyl acetate

External chemical identifiers:
CID:CID_97987, SureChEMBL:SCHEMBL30342, MolPort-006-113-932

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Chemical structure information

SMILES:
CCCCCCC(OC(=O)C)C

InChI:
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3

InChIKey:
SJFUDWKNZGXSLV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)C)))C

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: 1.194

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Chemical structure download