Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87201
Common Name:	Tert-butoxycarbonyl anhydride
Systematic Name:	tert-butoxycarbonyl tert-butyl carbonate
RefMet Name:	Tert-butoxycarbonyl anhydride
Synonyms:	BOC anhydride [PubChem Synonyms]
Exact Mass:	218.1154 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H18O5
InChIKey:	DYHSDKLCOJIUFX-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic carbonic acids and derivatives [C0000364]
ClassyFire subclass:	Organic carbonic acids and derivatives [C0000364]
ClassyFire direct parent:	Organic carbonic acids and derivatives [C0000364]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	90495
CHEBI ID:	48500
Chemspider ID:	81704
Plant Metabolite Hub(Pmhub):	MS000009282

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y