(+)-4-(2-Methylbutyl)phenyl 4-(dodecyloxy)benzoate (CED0045750)

Record Information
Version1.0
Creation Date2026-04-05 06:22:14 UTC
Update Date2026-04-05 06:22:14 UTC
SynCED IDCED0045750
Secondary Accession Numbers
  • CHEM094676
Identification
Common Name(+)-4-(2-Methylbutyl)phenyl 4-(dodecyloxy)benzoate
ClassSmall Molecule
Description
(+)-4-(2-Methylbutyl)phenyl 4-(dodecyloxy)benzoate belongs to the depsides and depsidones, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the chemical formula C30H44O3 and an average molecular weight of 452.68 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H44O3
Average Molecular Mass452.679 g/mol
Monoisotopic Mass452.329 g/mol
CAS Registry Number100545-65-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC1=CC=C(C[C@@H](C)CC)C=C1
InChI IdentifierInChI=1/C30H44O3/c1-4-6-7-8-9-10-11-12-13-14-23-32-28-21-17-27(18-22-28)30(31)33-29-19-15-26(16-20-29)24-25(3)5-2/h15-22,25H,4-14,23-24H2,1-3H3
InChI KeyKOWGBOBLPFEEBC-UHFFFAOYSA-N
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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6644.0 Log mg/kg [3700:12000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

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)
Prediction Confidence Score
0.533
Applicability Domain
0.533
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Transient receptor potential cation channel subfamily V member 3 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8K424Mus musculusPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.368
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.2761
Neutral ceramidase structureClick to view 3D structureNeutral ceramidaseQ9NR71HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.362
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureCytosolic phospholipase A2 betaP0C869HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.48
Statistical Significance
2.20e-04
Supporting Reference Compounds
4
E-value
1.71268
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.48
Statistical Significance
0.0041
Supporting Reference Compounds
102
E-value
31.8403
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.354
Statistical Significance
0.0322
Supporting Reference Compounds
331
E-value
250.752
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.324
Statistical Significance
0.051
Supporting Reference Compounds
825
E-value
397.109
Transmembrane protease serine 2 structureClick to view 3D structureTransmembrane protease serine 2O15393HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.354
Statistical Significance
0.0067
Supporting Reference Compounds
23
E-value
52.0811
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.354
Statistical Significance
0.0923
Supporting Reference Compounds
1130
E-value
718.86
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.324
Statistical Significance
0.1156
Supporting Reference Compounds
1245
E-value
899.781
Cytosolic phospholipase A2 structureClick to view 3D structureCytosolic phospholipase A2P47712HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.48
Statistical Significance
4.70e-04
Supporting Reference Compounds
10
E-value
3.65891
Click to view 3D structureHistamine H3 receptorQ9QYN8Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.359
Statistical Significance
0.0084
Supporting Reference Compounds
80
E-value
65.4712
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.345
Statistical Significance
0.002
Supporting Reference Compounds
37
E-value
15.2584
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.354
Statistical Significance
0.0316
Supporting Reference Compounds
195
E-value
246.393
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.333
Statistical Significance
0.016
Supporting Reference Compounds
112
E-value
124.559
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.359
Statistical Significance
0.049
Supporting Reference Compounds
507
E-value
381.85
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.309
Statistical Significance
0.0087
Supporting Reference Compounds
127
E-value
67.651
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.32
Statistical Significance
0.0722
Supporting Reference Compounds
793
E-value
561.838
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.354
Statistical Significance
0.1724
Supporting Reference Compounds
1538
E-value
1341.81
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.354
Statistical Significance
0.0289
Supporting Reference Compounds
373
E-value
224.906
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.356
Statistical Significance
0.0015
Supporting Reference Compounds
49
E-value
11.9109
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.34
Statistical Significance
0.0145
Supporting Reference Compounds
201
E-value
112.959
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.345
Statistical Significance
0.035
Supporting Reference Compounds
294
E-value
272.161
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.354
Statistical Significance
0.0917
Supporting Reference Compounds
955
E-value
714.267
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.368
Statistical Significance
0.0479
Supporting Reference Compounds
406
E-value
373.131
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available