CAS 22935-13-3 | Hexanedioic acid, 2-ethyl- | CAS Number 22935-13-3

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22935-13-3 | Hexanedioic acid, 2-ethyl-

CAS No: 22935-13-3 Catalog No: AG002LKS MDL No:

Product Description

Catalog Number:

AG002LKS

Chemical Name:

Hexanedioic acid, 2-ethyl-

CAS Number:

22935-13-3

Molecular Formula:

C8H14O4

Molecular Weight:

174.1944

IUPAC Name:

2-ethylhexanedioic acid

InChI:

InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

InChI Key:

FANBESOFXBDQSH-UHFFFAOYSA-N

SMILES:

CCC(C(=O)O)CCCC(=O)O

Properties

Complexity:

164

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

174.089g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

174.196g/mol

Monoisotopic Mass:

174.089g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.9

Literature

Title	Journal
Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains.	The journal of physical chemistry. B 20110519
Sharpey-Schafer lecture: gas channels.	Experimental physiology 20101201
Urine 4-heptanone: a beta-oxidation product of 2-ethylhexanoic acid from plasticisers.	Clinica chimica acta; international journal of clinical chemistry 20010401