[2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate (CED0085754)

Record Information
Version1.0
Creation Date2026-08-19 03:00:54 UTC
Update Date2026-08-19 03:00:54 UTC
SynCED IDCED0085754
Secondary Accession Numbers
  • CHEM175635
Identification
Common Name[2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate
ClassSmall Molecule
Description
[2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate is an organic compound with the formula C13H26N2O4 and an average molecular weight of 274.36 g/mol. [2-(carbamoyloxymethyl)-2-methylpentyl] n-butylcarbamate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from one recorded source: household cleaning and consumer products, specifically tobacco smoke filters.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H26N2O4
Average Molecular Mass274.360 g/mol
Monoisotopic Mass274.189 g/mol
CAS Registry Number4268-36-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)
InChI KeyPRBORDFJHHAISJ-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
1537.0 Log mg/kg [860:2700]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.196 Low confidence
Statistical Significance
0.0455
Supporting Reference Compounds
22
E-value
353.903
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.196 Low confidence
Statistical Significance
0.0096
Supporting Reference Compounds
14
E-value
74.5017
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.196 Low confidence
Statistical Significance
0.0207
Supporting Reference Compounds
15
E-value
161.459
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.208 Low confidence
Statistical Significance
0.0061
Supporting Reference Compounds
2
E-value
47.6437
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.19 Low confidence
Statistical Significance
0.6097
Supporting Reference Compounds
127
E-value
4746.86
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.19 Low confidence
Statistical Significance
0.5161
Supporting Reference Compounds
197
E-value
4018.11
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.19 Low confidence
Statistical Significance
0.6133
Supporting Reference Compounds
89
E-value
4774.57
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0354
Supporting Reference Compounds
21
E-value
275.975
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.208 Low confidence
Statistical Significance
0.0075
Supporting Reference Compounds
4
E-value
58.4648
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.208 Low confidence
Statistical Significance
0.2113
Supporting Reference Compounds
40
E-value
1644.8
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
0.173
Applicability Domain
0.173 Low confidence
Statistical Significance
0.0963
Supporting Reference Compounds
1
E-value
749.766
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.211 Low confidence
Statistical Significance
0.6457
Supporting Reference Compounds
102
E-value
5026.72
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.208 Low confidence
Statistical Significance
0.0906
Supporting Reference Compounds
20
E-value
705.47
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0828
Supporting Reference Compounds
15
E-value
644.28
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.17 Low confidence
Statistical Significance
0.0219
Supporting Reference Compounds
2
E-value
170.879
Cyclic nucleotide-gated channel alpha-1 structureClick to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.186 Low confidence
Statistical Significance
0.0529
Supporting Reference Compounds
2
E-value
411.511
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.19 Low confidence
Statistical Significance
0.845
Supporting Reference Compounds
192
E-value
6578.03
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.19 Low confidence
Statistical Significance
0.961
Supporting Reference Compounds
562
E-value
7481.0
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
0.005
Supporting Reference Compounds
1
E-value
39.3139
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.174 Low confidence
Statistical Significance
0.8158
Supporting Reference Compounds
106
E-value
6351.33
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.174 Low confidence
Statistical Significance
0.0093
Supporting Reference Compounds
2
E-value
72.0884
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.174 Low confidence
Statistical Significance
0.3529
Supporting Reference Compounds
55
E-value
2746.99
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.19 Low confidence
Statistical Significance
0.8512
Supporting Reference Compounds
149
E-value
6626.37
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.183 Low confidence
Statistical Significance
0.7703
Supporting Reference Compounds
112
E-value
5996.41
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.183 Low confidence
Statistical Significance
0.642
Supporting Reference Compounds
55
E-value
4998.0
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available