ContaminantDB: Di-tert-butyl dicarbonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:33:33 UTC

Update Date

2016-11-09 01:14:20 UTC

Accession Number

CHEM011133

Identification

Common Name

Di-tert-butyl dicarbonate

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Bis(tert-butoxycarbonyl)oxide	ChEBI
BOC-anhydride	ChEBI
Boc2O	ChEBI
Di(tert-butyl) carbonate	ChEBI
Di(tert-butyl) carbonic acid	Generator
Di-tert-butyldicarbonate	MeSH
Di-tert-butyl pyrocarbonate	MeSH
Boc(2)O CPD	MeSH
Boc2O CPD	MeSH
Tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonic acid	Generator
Di-tert-butyl dicarbonate	MeSH
Di-tert-butyl dicarbonic acid	Generator

Chemical Formula

C₁₀H₁₈O₅

Average Molecular Mass

218.249 g/mol

Monoisotopic Mass

218.115 g/mol

CAS Registry Number

24424-99-5

IUPAC Name

di-tert-butyl dicarbonate

Traditional Name

di-tert-butyl dicarbonate

SMILES

CC(C)(C)OC(=O)OC(=O)OC(C)(C)C

InChI Identifier

InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3

InChI Key

DYHSDKLCOJIUFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Not Available

Direct Parent

Organic carbonic acids and derivatives

Alternative Parents

Substituents

Carbonic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic carboxylic anhydride (CHEBI:48500 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.82	ALOGPS
logP	3.03	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.94 m³·mol⁻¹	ChemAxon
Polarizability	22.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1490000000-473612ccc47757ed8ef6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-7d6dca59ddf7a5cc3b9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9110000000-a623b7bd97b090f53395	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-c058dac4e2494064e4ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0290000000-428c90aee725f0305214	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cdi-5940000000-7898add966ab9b0c82e9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

48500

PubChem Compound ID

90495

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Di-tert-butyl dicarbonate (CHEM011133)

Structure for CHEM011133: Di-tert-butyl dicarbonate