Butanedioic acid, sulfo-, 1,4-dihexyl ester, sodium salt (CED0169753)

Record Information
Version1.0
Creation Date2016-05-19 03:42:28 UTC
Update Date2026-04-17 16:42:19 UTC
Accession NumberCHEM011647
Identification
Common NameButanedioic acid, sulfo-, 1,4-dihexyl ester, sodium salt
ClassSmall Molecule
Description
Butanedioic acid, sulfo-, 1,4-dihexyl ester, sodium salt is an organic compound with the formula C16H29NaO7S and an average molecular weight of 388.50 g/mol. Butanedioic acid, sulfo-, 1,4-dihexyl ester, sodium salt belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. It is further classified under the superclass of lipids and lipid-like molecules. In industrial applications, this compound serves several roles, acting as a surfactant (surface active agent), a dispersing agent, and an emulsifier. Additionally, it is utilized as a non-aqueous wetting agent. This substance has been recorded as being found in or released from food, food processing, and cookware, specifically in the treatment of hops.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H29NaO7S
Average Molecular MassNot Available
Monoisotopic Mass388.153 g/mol
CAS Registry Number3006-15-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
InChI IdentifierNot Available
InChI KeyWVFDILODTFJAPA-UHFFFAOYSA-M
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
553Treatment Of HopsFood, food processing & cookwareNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)21.0971
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)1.79053
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)4.9045
Click to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)15.492
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)15.8812
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)12.6894
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)6.15009
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)16.6597
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)23.1991
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)12.3002
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)3.11397
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)294.348
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)9.34191
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)5.60514
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)18.1389
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)12.2223
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)239.62
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)5.0602
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)201.396
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)221.17
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)10.4318
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)9.03051
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)336.464
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)33.3195
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)4.98235
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available