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Diisononyl Phthalate

CAT: 0572-TRC-D455225-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D455225-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20548-62-3
Synonyms
1,2-Benzenedicarboxylic acid, bis(7-methyloctyl) ester (9CI); Phthalic acid, bis(7-methyloctyl) ester (7CI,8CI); 1-Octanol, 7-methyl-, phthalate (2:1) (8CI); Bis(7-methyloctyl) phthalate; Diisononyl phthalate; DINP
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
Molecular Formula
C26 H42 O4
Molecular Weight
418.6093
InChI
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
Additionnal Information
IUPAC name: bis(7-methyloctyl) benzene-1,2-dicarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diisononyl phthalate

Diisononyl Phthalate (DINP) can cause cancer according to an independent committee of scientific and health experts.

CAS Number20548-62-3
PubChem CID590836
IUPAC Namebis(7-methyloctyl) benzene-1,2-dicarboxylate
Molecular FormulaC26H42O4
Molecular Weight418.6
XLogP9.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Heavy Atom Count30
Formal Charge0
Complexity416
SMILES
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChIKey
HBGGXOJOCNVPFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diisononyl phthalate
CAS: 20548-62-3
CID: 590836
Formula: C26H42O4
MW: 418.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.6
XLogP39.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Exact Mass418.30830982
Monoisotopic Mass418.30830982
Topological Polar Surface Area52.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity416
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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