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94248-71-2

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Basic Information
CAS No.: 94248-71-2
Name: sodium isooctyl phthalate
Molecular Structure:
Molecular Structure of 94248-71-2 (sodium isooctyl phthalate)
Formula: C16H22O4.Na
Molecular Weight: 300.33
Synonyms: Sodium isooctyl phthalate;Sodium 2-(6-methylheptoxycarbonyl)benzoate;
EINECS: 304-345-0
PSA: 66.43000
LogP: 2.42330
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  • 1,2-Benzenedicarboxylicacid, monoisooctyl ester, sodium salt (9CI)

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    94248-71-2

    1,2-Benzenedicarboxylicacid, monoisooctyl ester, sodium salt (9CI)

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Specification

The 1,2-Benzenedicarboxylicacid, monoisooctyl ester, sodium salt (9CI), with the CAS registry number 94248-71-2, is also known as Sodium isooctyl phthalate. Its EINECS number is 304-345-0. This chemical's molecular formula is C16H22O4.Na and molecular weight is 300.33. What's more, its IUPAC name is Sodium 2-(6-methylheptoxycarbonyl)benzoate.

Physical properties of 1,2-Benzenedicarboxylicacid, monoisooctyl ester, sodium salt (9CI) are: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 9; (4)Exact Mass: 300.133754; (5)MonoIsotopic Mass: 300.133754; (6)Topological Polar Surface Area: 66.4; (7)Heavy Atom Count: 21; (8)Formal Charge: 0; (9)Complexity: 317; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)[O-].[Na+]
(2)InChI: InChI=1S/C16H22O4.Na/c1-12(2)8-4-3-7-11-20-16(19)14-10-6-5-9-13(14)15(17)18;/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,17,18);/q;+1/p-1
(3)InChIKey: FBHDGNOSRSDXNN-UHFFFAOYSA-M