2,2,9-Trimethyldecane (CHEM024339)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:38:33 UTC
Update Date2016-11-09 01:17:52 UTC
Accession NumberCHEM024339
Identification
Common Name2,2,9-Trimethyldecane
ClassSmall Molecule
Description2,2,9-Trimethyldecane is found in fruits. 2,2,9-Trimethyldecane is a constituent of the fruit of Prunus domestica (plum)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(C16-C18) Alkyl alcoholHMDB
(C16-C18)-Alkyl alcoholHMDB
1-Octadecanol, mixed with 1-hexadecanolHMDB
C16-18 AlcoholsHMDB
Cetearyl alcoholHMDB
Cetostearyl alcoholHMDB
Cetyl-stearyl alcoholHMDB
Cetyl/stearyl alcoholHMDB
Fatty alcoholsHMDB
Alcohols, fattyHMDB
Chemical FormulaC13H28
Average Molecular Mass184.361 g/mol
Monoisotopic Mass184.219 g/mol
CAS Registry Number62238-00-0
IUPAC Name2,2,9-trimethyldecane
Traditional Name2,2,9-trimethyldecane
SMILESCC(C)CCCCCCC(C)(C)C
InChI IdentifierInChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3
InChI KeyOFKVGIOPPPBWSB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP7.1ALOGPS
logP5.78ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.38 m³·mol⁻¹ChemAxon
Polarizability26.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-8bb1c7c3f16d3f7dabadSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-9eb5f389296156adf197Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-522743207755cf14bfdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-ffbcbb36a48a32ff7331Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-69d17b079c655e6b008cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-4aea877f69b6b96364caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-9800000000-0c50035096da2ee15875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9400000000-0ec361897de8a221c4dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-4628ec28d197fdce3e5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-baf48acbfb7273ff8a8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-db390682349bf97573f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-db390682349bf97573f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-4a121fa310c2b8b4a486Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030314
FooDB IDFDB002153
Phenol Explorer IDNot Available
KNApSAcK IDC00058151
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID475069
ChEBI IDNot Available
PubChem Compound ID545800
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Hannuksela M: Skin contact allergy to emulsifiers. Int J Cosmet Sci. 1988 Feb;10(1):9-14. doi: 10.1111/j.1467-2494.1988.tb00579.x.
2. Raulin C, Frosch PJ: [Contact allergies to antifungal agents]. Z Hautkr. 1987 Dec 15;62(24):1705-9.
3. von der Werth JM, English JS, Dalziel KL: Loss of patch test positivity to cetylstearyl alcohol. Contact Dermatitis. 1998 Feb;38(2):109-10.
4. Ballmann C, Mueller BW: Stabilizing effect of cetostearyl alcohol and glyceryl monostearate as co-emulsifiers on hydrocarbon-free O/W glyceride creams. Pharm Dev Technol. 2008;13(5):433-45. doi: 10.1080/10837450802247952 .
5. Pasche-Koo F, Piletta PA, Hunziker N, Hauser C: High sensitization rate to emulsifiers in patients with chronic leg ulcers. Contact Dermatitis. 1994 Oct;31(4):226-8.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.