Acetic acid (+-)-(1.alpha.,3.alpha.,4.alpha.,6.alpha.)-1-butyl-4-(2-oxoethyl)bicyclo[4.1.0]hept-3-yl ester

SpectraBase Compound ID	A4k0x4efKBK
InChI	InChI=1S/C15H24O3/c1-3-4-6-15-9-13(15)8-12(5-7-16)14(10-15)18-11(2)17/h7,12-14H,3-6,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKey	JAMMRDPYAHEUKB-QPSCCSFWSA-N Google Search
Mol Weight	252.35 g/mol
Molecular Formula	C15H24O3
Exact Mass	252.172545 g/mol

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SpectraBase Spectrum ID	Crq9O7g3nVs
Name	Acetic acid (+-)-(1.alpha.,3.alpha.,4.alpha.,6.alpha.)-1-butyl-4-(2-oxoethyl)bicyclo[4.1.0]hept-3-yl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	252.172544630 u
Formula	C15H24O3
InChI	InChI=1S/C15H24O3/c1-3-4-6-15-9-13(15)8-12(5-7-16)14(10-15)18-11(2)17/h7,12-14H,3-6,8-10H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKey	JAMMRDPYAHEUKB-QPSCCSFWSA-N
Molecular Weight	252.354 g/mol
SMILES	[C@@]12([C@](C[C@]([C@](C2)(OC(=O)C)[H])(CC=O)[H])([H])C1)CCCC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.95441