| SpectraBase Spectrum ID |
3jAZuhCuc7r |
| Name |
Phthalic acid, neopentyl 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/c1-5-10-19-14(17)12-8-6-7-9-13(12)15(18)20-11-16(2,3)4/h6-9H,5,10-11H2,1-4H3 |
| InChIKey |
PWUVLWVMUBGLNS-UHFFFAOYSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
C1=CC(C(OCCC)=O)=C(C=C1)C(OCC(C)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.8685 |
