Dioctyl Isophthalate

CAT: 1299-RG-A262023-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A262023-01Size:10 mg

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CAS Number

137-89-3

Synonyms

Bis (2-ethylhexyl) isophthalate

Molecular Formula

C24H38O4

Molecular Weight

390.56

Product Name Synonym

Bis (2-ethylhexyl) isophthalate

Chemical Information

Bis(2-ethylhexyl) isophthalate

Bis(2-ethylhexyl) isophthalate is a clear light yellow viscous liquid. (NTP, 1992)

CAS Number	137-89-3
PubChem CID	8733
IUPAC Name	bis(2-ethylhexyl) benzene-1,3-dicarboxylate
Molecular Formula	C24H38O4
Molecular Weight	390.6
XLogP	7.4
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	396

SMILES

CCCCC(CC)COC(=O)C1=CC(=CC=C1)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C24H38O4/c1-5-9-12-19(7-3)17-27-23(25)21-14-11-15-22(16-21)24(26)28-18-20(8-4)13-10-6-2/h11,14-16,19-20H,5-10,12-13,17-18H2,1-4H3

InChIKey

WXZOXVVKILCOPG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 137-89-3

CID: 8733

Formula: C24H38O4

MW: 390.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.6
XLogP3	7.4
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	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RG-D091391-01	Dimethyl Isophthalate
RG-A260493-01	Dioctyl Sebacate