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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 25212-06-0, Hexanedioic acid;hexane-1,6-diol, Hexanediol, adipic acid polymer, Adipic acid, 1,6-hexanediol polymer, 1,6-hexanediol, adipic acid copolymer, 1,6-hexanediol, adipic acid polyester

Molecular Formula

C₁₂H₂₄O₆

Molecular Weight

264.31 g/mol

InChI Key

WPEOOEIAIFABQP-UHFFFAOYSA-N

1 2D Structure

Hexanedioic Acid, Polymer With 1,6-Hexanediol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexanedioic acid;hexane-1,6-diol

2.1.2 InChI

InChI=1S/C6H10O4.C6H14O2/c7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8/h1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2

2.1.3 InChI Key

WPEOOEIAIFABQP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCO)CCO.C(CCC(=O)O)CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 25212-06-0

2. Hexanedioic Acid;hexane-1,6-diol

3. Hexanediol, Adipic Acid Polymer

4. Adipic Acid, 1,6-hexanediol Polymer

5. 1,6-hexanediol, Adipic Acid Copolymer

6. 1,6-hexanediol, Adipic Acid Polyester

7. Adipic Acid, 1,6-hexanediol Polyester

8. 1,6-hexanediol, Hexanedioic Acid Polymer

9. Hexanedioic Acid, 1,6-hexanediol Polymer

10. Hexane-1,6-diol Adipate

11. Schembl597587

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₄O₆
Molecular Weight	264.31 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	264.15728848 g/mol
Monoisotopic Mass	264.15728848 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	145
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	2