CAS 141-04-8 | Hexanedioic acid, 1,6-bis(2-methylpropyl) ester | CAS Number 141-04-8

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141-04-8 | Hexanedioic acid, 1,6-bis(2-methylpropyl) ester

CAS No: 141-04-8 Catalog No: AG001FQ2 MDL No:MFCD00053722

Product Description

Catalog Number:

AG001FQ2

Chemical Name:

Hexanedioic acid, 1,6-bis(2-methylpropyl) ester

CAS Number:

141-04-8

Molecular Formula:

C14H26O4

Molecular Weight:

258.3538

MDL Number:

MFCD00053722

IUPAC Name:

bis(2-methylpropyl) hexanedioate

InChI:

InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3

InChI Key:

RDOFJDLLWVCMRU-UHFFFAOYSA-N

SMILES:

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

UNII:

8OPY05ZY7S

NSC Number:

6343

FEMA Number:

4475

Properties

Complexity:

220

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

258.183g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

258.358g/mol

Monoisotopic Mass:

258.183g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

52.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.2

Literature

Title	Journal
Beyond phthalates: gas phase concentrations and modeled gas/particle distribution of modern plasticizers.	The Science of the total environment 20110901
Effect of alcohol structure on the optimum condition for novozym 435-catalyzed synthesis of adipate esters.	Biotechnology research international 20110101
Simultaneous determination of phthalates and adipates in human serum using gas chromatography-mass spectrometry with solid-phase extraction.	Biomedical chromatography : BMC 20101001
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.	Journal of molecular graphics & modelling 20061101