25950-34-9

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Also known as: 25950-34-9, Benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid, Isophthalic acid, adipic acid, neopentyl glycol, trimethylol propane polymer, Adipic acid, isophthalic acid, neopentyl glycol, trimethylolpropane polymer, Adipic acid, isophthalic acid, neopentyl glycol, trimethylolpropane resin, Adipic acid, isophthalic acid, trimethylolpropane, neopentyl glycol polymer

Molecular Formula

C₂₅H₄₂O₁₃

Molecular Weight

550.6 g/mol

InChI Key

IEDXXJZTLGWDSD-UHFFFAOYSA-N

1 2D Structure

25950-34-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid

2.1.2 InChI

InChI=1S/C8H6O4.C6H10O4.C6H14O3.C5H12O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;1-5(2,3-6)4-7/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;6-7H,3-4H2,1-2H3

2.1.3 InChI Key

IEDXXJZTLGWDSD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(CO)(CO)CO.CC(C)(CO)CO.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CCC(=O)O)CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 25950-34-9

2. Benzene-1,3-dicarboxylic Acid;2,2-dimethylpropane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic Acid

3. Isophthalic Acid, Adipic Acid, Neopentyl Glycol, Trimethylol Propane Polymer

4. Adipic Acid, Isophthalic Acid, Neopentyl Glycol, Trimethylolpropane Polymer

5. Adipic Acid, Isophthalic Acid, Neopentyl Glycol, Trimethylolpropane Resin

6. Adipic Acid, Isophthalic Acid, Trimethylolpropane, Neopentyl Glycol Polymer

7. Adipic Acid, Neopentyl Glycol, Trimethylolpropane, Isophthalic Acid Polymer

8. Adipic Acid, Trimethanolpropane, Neopentyl Glycol Isophthalic Acid Resin

9. Isophthalic Acid, Adipic Acid, Trimethylolpropane, Neopentyl Glycol Polymer

10. Isophthalic Acid, Neopentyl Glycol, Adipic Acid, Trimethylolpropane Polymer

11. Neopentyl Glycol, Isophthalic Acid, Adipic Acid, Trimethylolpropane Polymer

12. Neopentyl Glycol, Trimethylol Propane, Isophthalic Acid, Adipic Acid Polymer

13. Neopentyl Glycol, Trimethylolpropane, Adipic Acid, Isophthalic Acid Polymer

14. Neopentyl Glycol, Trimethylolpropane, Adipic Acid, Isophthalic Acid Resin

15. Neopentyl Glycol, Trimethylolpropane, Isophthalic Acid, Adipic Acid Polymer

16. Trimethylolpropane, Neopentyl Glycol, Adipic Acid, Isophthalic Acid Polymer

17. Neopentylglycol, Trimethylolpropane, Isophthalic Acid, Adipic Acid, Polyester Resin

18. 1,3-benzenedicarboxylic Acid, 2,2-dimethyl-1,3-propanediol, 2-ethyl-2-(hydroxymethyl)-1,3-propanediol, Hexanedioic Acid Polymer

19. 2-ethyl-2-(hydroxymethyl)-1,3-propanediol, Neopentyl Glycol, Adipic Acid, 1,3-benzenedicarboxylic Acid Polymer

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₂O₁₃
Molecular Weight	550.6 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	13
Exact Mass	550.26254139 g/mol
Monoisotopic Mass	550.26254139 g/mol
Topological Polar Surface Area	250 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	397
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	4