Diallyl Dicarbonate

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CAS Number

115491-93-5

Synonyms

Diallyl Pyrocarbonate / Pyrocarbonic Acid Diallyl Ester

MDL Number

MFCD00077721

Purity

>90.0%

Smiles

C=CCOC (=O) OC (=O) OCC=C

Chemical Information

Diallyl Pyrocarbonate

CAS Number	115491-93-5
PubChem CID	4384857
IUPAC Name	prop-2-enoxycarbonyl prop-2-enyl carbonate
Molecular Formula	C8H10O5
Molecular Weight	186.16
XLogP	2
Topological Polar Surface Area	61.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	13
Formal Charge	0
Complexity	187

SMILES

C=CCOC(=O)OC(=O)OCC=C

InChI

InChI=1S/C8H10O5/c1-3-5-11-7(9)13-8(10)12-6-4-2/h3-4H,1-2,5-6H2

InChIKey

XVSSGIXTKVRGAR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 115491-93-5

CID: 4384857

Formula: C8H10O5

MW: 186.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.16
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	186.05282342
Monoisotopic Mass	186.05282342
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	187
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1030033-01	Dibenzyl Dicarbonate
IN1052-01	Ammonium dicarbonate
OR1012935	Dimethyl dicarbonate
OR1042503-01	Diallyl (3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyl) dicarbonate
BUP18797-01	Diallyl phthalate
BUP17068	Diallyl disulfide
OR1077693	Diallyl Adipate
OR1022032	Diallyl phenylphosphonate
OR1003253-01	Diallyl malate
OR1012803-01	Diallyl Phthalate