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Malonic acid, 2,4-dimethylpent-3-yl ethyl ester

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Malonic acid, 2,4-dimethylpent-3-yl ethyl ester
SpectraBase Compound ID 7oI1cIhb74e
InChI InChI=1S/C12H22O4/c1-6-15-10(13)7-11(14)16-12(8(2)3)9(4)5/h8-9,12H,6-7H2,1-5H3
InChIKey ANRPBMPCJBBSHU-UHFFFAOYSA-N
Mol Weight 230.3 g/mol
Molecular Formula C12H22O4
Exact Mass 230.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LM92Z9EdoQN
Name Malonic acid, 2,4-dimethylpent-3-yl ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.151809184 u
Formula C12H22O4
InChI InChI=1S/C12H22O4/c1-6-15-10(13)7-11(14)16-12(8(2)3)9(4)5/h8-9,12H,6-7H2,1-5H3
InChIKey ANRPBMPCJBBSHU-UHFFFAOYSA-N
Molecular Weight 230.304 g/mol
SMILES C(C(OC(C(C)C)C(C)C)=O)C(OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.931987