Dimethyl dicarbonate

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical nameDimethyl dicarbonate
E No.E 242
INS.242
CAS number4525-33-1
GroupNo

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Flavoured drinks (14.1.4)(legislation:1129/2011, applicable as from 01/06/2013)

  • Cider and perry (14.2.3)(legislation:1129/2011, applicable as from 01/06/2013)

  • Aromatised wines (14.2.7.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Aromatised wine-based drinks (14.2.7.2)(legislation:1129/2011, applicable as from 01/06/2013)

  • Aromatised wine-product cocktails (14.2.7.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 250 mg/l
  • 24 Ingoing amount, residues not detectable
  • Other (14.1.5.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 250 mg/l , only liquid tea concentrate
  • 24 Ingoing amount, residues not detectable
  • Wine and other products defined by Regulation (EEC) No 1234/2007, and alcohol-free counterparts (14.2.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 250 mg/l , only alcohol-free
  • 24 Ingoing amount, residues not detectable
  • Other alcoholic drinks including mixtures of alcoholic drinks with non-alcoholic drinks and spirits with less than 15 % of alcohol (14.2.8)(legislation:1166/2012, applicable as from 28/12/2012)
  • ML = 250 mg/l ,
  • 24 Ingoing amount, residues not detectable
  • Fruit wine and made wine (14.2.4)(legislation:509/2013, applicable as from 24/06/2013)
  • ML = 250 mg/l ,  only fruit wine, alcohol reduced wine and wino owocowe markowe, wino owocowe wzmocnione, wino owocowe aromatyzowane, wino z soku winogronowego and aromatyzowane wino z soku winogronowego
  • 24 Ingoing amount, residues not detectable

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID3086
IUPAC Namemethoxycarbonyl methyl carbonate
InChIInChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3
InChI KeyGZDFHIJNHHMENY-UHFFFAOYSA-N
Canonical SMILESCOC(=O)OC(=O)OC
Molecular FormulaC4H6O5
Wikipediadimethyl dicarbonate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight134.087
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Complexity104.0
CACTVS Substructure Key Fingerprint A A A D c Y B g O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A E g A A A A A A A A A A A A I C C A A A B A A I A A A A C A A A A A A A A A A A A A A A A A A Q A A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area61.8
Monoisotopic Mass134.022
Exact Mass134.022
XLogP3None
XLogP3-AA0.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9736
Human Intestinal AbsorptionHIA+0.9811
Caco-2 PermeabilityCaco2-0.5533
P-glycoprotein SubstrateNon-substrate0.8113
P-glycoprotein InhibitorNon-inhibitor0.9198
Non-inhibitor0.9304
Renal Organic Cation TransporterNon-inhibitor0.9466
Distribution
Subcellular localizationMitochondria0.8060
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8694
CYP450 2D6 SubstrateNon-substrate0.9083
CYP450 3A4 SubstrateNon-substrate0.7265
CYP450 1A2 InhibitorNon-inhibitor0.9138
CYP450 2C9 InhibitorNon-inhibitor0.9474
CYP450 2D6 InhibitorNon-inhibitor0.9539
CYP450 2C19 InhibitorNon-inhibitor0.9214
CYP450 3A4 InhibitorNon-inhibitor0.9576
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9464
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9609
Non-inhibitor0.9891
AMES ToxicityNon AMES toxic0.8476
CarcinogensCarcinogens 0.5234
Fish ToxicityHigh FHMT0.8165
Tetrahymena Pyriformis ToxicityLow TPT0.7261
Honey Bee ToxicityHigh HBT0.8501
BiodegradationReady biodegradable0.8562
Acute Oral ToxicityII0.7299
Carcinogenicity (Three-class)Non-required0.7368

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility0.0510LogS
Caco-2 Permeability0.6648LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.6811LD50, mol/kg
Fish Toxicity1.1252pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8418pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsCarbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.

From ClassyFire