| SpectraBase Spectrum ID |
6iy6n0ogwJN |
| Name |
Isophthalic acid, 3-methylbut-2-yl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.151809184 u |
| Formula |
C16H22O4 |
| InChI |
InChI=1S/C16H22O4/c1-5-9-19-15(17)13-7-6-8-14(10-13)16(18)20-12(4)11(2)3/h6-8,10-12H,5,9H2,1-4H3 |
| InChIKey |
NBSJJCMQBWSTJY-UHFFFAOYSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
C(OC(C1=CC(C(OCCC)=O)=CC=C1)=O)(C(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.81275 |
