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Diallyl phthalate

CAT: 0013-GTR19202345-04Size: 25 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19202345-04Size:25 g
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Description
Diallyl phthalate
CAS Number
131-17-9
Product Name Alternative
NSC 7667, NSC7667, NSC-7667, Phthalic Acid Diallyl Ester
Purity
98.60% (May vary between batches)
Solubility
DMSO:8 mg/mL (32.49 mM)
Smiles
O=C (OCC=C) C=1C=CC=CC1C (=O) OCC=C
Molecular Formula
C14H14O4
Molecular Weight
246.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Diallyl phthalate

Diallyl phthalate is a clear pale-yellow liquid. Odorless. (NTP, 1992)

CAS Number131-17-9
PubChem CID8560
IUPAC Namebis(prop-2-enyl) benzene-1,2-dicarboxylate
Molecular FormulaC14H14O4
Molecular Weight246.26
XLogP3.2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count18
Formal Charge0
Complexity290
SMILES
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
InChI
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
InChIKey
QUDWYFHPNIMBFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diallyl phthalate
CAS: 131-17-9
CID: 8560
Formula: C14H14O4
MW: 246.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.26
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass246.08920892
Monoisotopic Mass246.08920892
Topological Polar Surface Area52.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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