4-propan-2-ylheptane (CED0231512)

Record Information
Version1.0
Creation Date2026-08-26 19:22:48 UTC
Update Date2026-08-26 19:22:48 UTC
SynCED IDCED0231512
Secondary Accession Numbers
  • CHEM275348
Identification
Common Name4-propan-2-ylheptane
ClassSmall Molecule
Description
4-propan-2-ylheptane is an organic compound with the formula C10H22 and an average molecular weight of 142.28 g/mol. 4-propan-2-ylheptane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This substance is identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Emergency Protective Devices).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H22
Average Molecular MassNot Available
Monoisotopic Mass142.172 g/mol
CAS Registry Number52896-87-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCC(CCC)C(C)C
InChI IdentifierInChI=1S/C10H22/c1-5-7-10(8-6-2)9(3)4/h9-10H,5-8H2,1-4H3
InChI KeyAZLAWGCUDHUQDB-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
5636.0 Log mg/kg [3200:10000]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
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
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 processingPubChem
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePalmitoyltransferase ZDHHC7Q9NXF8HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.146 Low confidence
Statistical Significance
0.0198
Supporting Reference Compounds
1
E-value
153.83
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.179 Low confidence
Statistical Significance
0.9922
Supporting Reference Compounds
506
E-value
7724.04
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.179 Low confidence
Statistical Significance
0.9924
Supporting Reference Compounds
451
E-value
7725.99
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9275
Supporting Reference Compounds
127
E-value
7220.83
Click to view 3D structurePeptide deformylaseQ9JN24Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.152 Low confidence
Statistical Significance
0.2572
Supporting Reference Compounds
10
E-value
2002.05
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.208 Low confidence
Statistical Significance
0.1733
Supporting Reference Compounds
8
E-value
1348.97
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.188 Low confidence
Statistical Significance
0.857
Supporting Reference Compounds
66
E-value
6671.37
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.184 Low confidence
Statistical Significance
0.0074
Supporting Reference Compounds
1
E-value
57.7641
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.174 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
1
E-value
23.744
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
0.0098
Supporting Reference Compounds
1
E-value
76.3701
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.208 Low confidence
Statistical Significance
0.2751
Supporting Reference Compounds
40
E-value
2141.87
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.16 Low confidence
Statistical Significance
9.70e-04
Supporting Reference Compounds
1
E-value
7.55137
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.188 Low confidence
Statistical Significance
0.4626
Supporting Reference Compounds
42
E-value
3601.54
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.188 Low confidence
Statistical Significance
0.7107
Supporting Reference Compounds
83
E-value
5532.67
Click to view 3D structureToll-like receptor 7B3Y652Macaca fascicularisPredicted (SEA)
Prediction Confidence Score
0.158
Applicability Domain
0.158 Low confidence
Statistical Significance
0.0314
Supporting Reference Compounds
1
E-value
244.213
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9849
Supporting Reference Compounds
593
E-value
7667.06
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.206 Low confidence
Statistical Significance
0.1872
Supporting Reference Compounds
15
E-value
1457.1
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.188 Low confidence
Statistical Significance
0.6538
Supporting Reference Compounds
46
E-value
5090.09
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.207 Low confidence
Statistical Significance
0.8633
Supporting Reference Compounds
89
E-value
6720.65
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)
Prediction Confidence Score
0.152
Applicability Domain
0.2 Low confidence
Statistical Significance
0.7119
Supporting Reference Compounds
49
E-value
5542.32
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.167 Low confidence
Statistical Significance
0.9699
Supporting Reference Compounds
215
E-value
7550.36
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.171 Low confidence
Statistical Significance
0.9371
Supporting Reference Compounds
173
E-value
7295.17
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.148 Low confidence
Statistical Significance
0.0121
Supporting Reference Compounds
1
E-value
94.3533
Glutamine synthetase structureClick to view 3D structureGlutamine synthetaseP0A9C5Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.147 Low confidence
Statistical Significance
0.0118
Supporting Reference Compounds
1
E-value
91.7842
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.147 Low confidence
Statistical Significance
0.0093
Supporting Reference Compounds
1
E-value
72.0884
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available