| SpectraBase Spectrum ID |
4xEtBIW51k |
| Name |
Benzarone-M isomer-3 2AC |
| Classification |
Capillary protectant |
| Comments |
Structure comment: Wiggly bond = unknown position of substituent |
| Copyright |
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
396.120902977 u |
| Formula |
C22H20O7 |
| InChI |
InChI=1S/C22H20O7/c1-5-17-19(20(25)14-6-8-15(9-7-14)27-12(2)23)16-10-11-18(26-4)22(21(16)29-17)28-13(3)24/h6-11H,5H2,1-4H3 |
| InChIKey |
BJDGWYGQFYBPEY-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
396.395 g/mol |
| SMILES |
c1(C(c2c(CC)oc3c2ccc(OC)c3OC(=O)C)=O)ccc(OC(C)=O)cc1 |
| SPLASH |
splash10-0ik9-1649000000-4bb332c8b5b0c23db725 |
| Sample Comments |
The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database. |
| Sample Preparation Procedure |
Detected: UHYAC |
| Source of Spectrum |
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Synonyms |
Benzarone-M (HO-methoxy-) isomer-3 2AC |
| Technique |
GC/MS |
| Wiley ID |
MMPW6e_2656 |
