Diisooctyl Phthalate

CAT: 0926-CBA55426-01Size: 500 gDry Ice: NoHazardous: No

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CAT#:0926-CBA55426-01Size:500 g

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CAS Number

27554-26-3

MDL Number

MFCD00036241

Smiles

CC (C) CCCCCOC (=O) C1=CC=CC=C1C (=O) OCCCCCC (C) C

Molecular Formula

C24H38O4

Molecular Weight

390.56 g/mol

Controlled

Chemical Information

Diisooctyl phthalate

Diisooctyl phthalate is a phthalate ester and a diester.

CAS Number	27554-26-3
PubChem CID	33934
IUPAC Name	bis(6-methylheptyl) benzene-1,2-dicarboxylate
Molecular Formula	C24H38O4
Molecular Weight	390.6
XLogP	8.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Heavy Atom Count	28
Formal Charge	0
Complexity	390

SMILES

CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

InChI

InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

InChIKey

IJFPVINAQGWBRJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27554-26-3

CID: 33934

Formula: C24H38O4

MW: 390.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.6
XLogP3	8.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Exact Mass	390.27700969
Monoisotopic Mass	390.27700969
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	390
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
AR-P31510-01	Diisooctyl Phthalate
T21162-01	Diisooctyl sebacate
D32360-01	Diisooctyl maleate
D32310-01	Diisooctyl adipate
OR1025227-01	Phosphorous acid diisooctyl phenyl ester
GTR19179449	1,2-Benzenedicarboxylic acid, diisooctyl ester
022805-01	Benzyl Butyl Phthalate for Synthesis (Butylbenzyl Phthalate)
GTR19202378	Diamyl phthalate
GTR19202377	Dibenzyl phthalate
GTR19202345-01	Diallyl phthalate