PROPYLENE GLYCOL ALGINATE

Relevant Data

Food Additives Approved by WHO:

PROPYLENE GLYCOL ALGINATE [show]

Food Additives Approved by European Union:

Propane-1, 2-diol alginate [show]

General Information

Mainterm	PROPYLENE GLYCOL ALGINATE
Doc Type	ASP
CAS Reg.No.(or other ID)	9005-37-2
Regnum	176.170 173.340 172.210 133.178 133.179 172.858

From www.fda.gov

Computed Descriptors

2D Structure
CID	8984
IUPAC Name	dipotassium;(2R,3R)-2,3-dihydroxybutanedioate
InChI	InChI=1S/C4H6O6.2K/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1
InChI Key	AVTYONGGKAJVTE-OLXYHTOASA-L
Canonical SMILES	C(C(C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+]
Molecular Formula	C4H4O6K2·½H2O
Wikipedia	potassium tartrate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	226.267
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Complexity	123.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g O A A A Y A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Q A A A A A Q A A F I A A B A A B D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	121.0
Monoisotopic Mass	225.928
Exact Mass	225.928
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Hydroxy acids and derivatives
Subclass	Beta hydroxy acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Beta hydroxy acids and derivatives
Alternative Parents	Organic potassium salts Organic oxides Carbonyl compounds Hydrocarbon derivatives Monosaccharides Fatty acids and conjugates Dicarboxylic acids and derivatives Short-chain hydroxy acids and derivatives Carboxylic acids Secondary alcohols 1,2-diols Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta-hydroxy acid - Short-chain hydroxy acid - Fatty acid - Dicarboxylic acid or derivatives - Monosaccharide - 1,2-diol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Organic salt - Organic potassium salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

From ClassyFire