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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:06 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036210
Secondary Accession Numbers
  • HMDB36210
Metabolite Identification
Common NameDodecyl 2-methylpropanoate
DescriptionDodecyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Dodecyl 2-methylpropanoate.
Structure
Data?1563862837
Synonyms
ValueSource
Dodecyl 2-methylpropanoic acidGenerator
Dodecyl isobutyrateHMDB
FEMA 3452HMDB
Isobutyric acid, dodecyl esterHMDB
Isobutyric acid, dodecyl ester (8ci)HMDB
Lauryl 2-methylpropanoateHMDB
Lauryl isobutyrateHMDB
Propanoic acid, 2-methyl-, dodecyl esterHMDB
Chemical FormulaC16H32O2
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
IUPAC Namedodecyl 2-methylpropanoate
Traditional Namedodecyl 2-methylpropanoate
CAS Registry Number6624-71-1
SMILES
CCCCCCCCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h15H,4-14H2,1-3H3
InChI KeyLDPLLPONRGVDGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point299.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.043 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.743 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP6.6ALOGPS
logP6.05ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity77.3 m³·mol⁻¹ChemAxon
Polarizability34.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+165.90731661259
DarkChem[M-H]-164.06631661259
DeepCCS[M+H]+171.54730932474
DeepCCS[M-H]-167.72930932474
DeepCCS[M-2H]-204.85730932474
DeepCCS[M+Na]+180.5930932474
AllCCS[M+H]+171.832859911
AllCCS[M+H-H2O]+168.732859911
AllCCS[M+NH4]+174.732859911
AllCCS[M+Na]+175.532859911
AllCCS[M-H]-171.632859911
AllCCS[M+Na-2H]-173.032859911
AllCCS[M+HCOO]-174.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dodecyl 2-methylpropanoateCCCCCCCCCCCCOC(=O)C(C)C1992.7Standard polar33892256
Dodecyl 2-methylpropanoateCCCCCCCCCCCCOC(=O)C(C)C1732.9Standard non polar33892256
Dodecyl 2-methylpropanoateCCCCCCCCCCCCOC(=O)C(C)C1753.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9500000000-69427a09bd11ae31e3952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0a4i-4490000000-dd8a0283bb72f84731302016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Positive-QTOFsplash10-01b9-9820000000-e27f0c0e51c67638444b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Positive-QTOFsplash10-05fu-9200000000-c380ee8515ea8f2d289a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0a4i-3190000000-e5e7cd213bfb9b87a1982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9120000000-7c64e5e9a6e71f7af0ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9100000000-1d25d13bce56cb916d632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Negative-QTOFsplash10-052r-9250000000-b9728d92a7cd6ebdada12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9000000000-e2486487620739e945182021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-72acf42f93ea454c3b232021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0a4i-9240000000-3ae3bfb40b52dea97c0b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 20V, Positive-QTOFsplash10-00dl-9100000000-f256f777f8de7da6c83b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl 2-methylpropanoate 40V, Positive-QTOFsplash10-052f-9000000000-6f907dea6b7a005badf92021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015068
KNApSAcK IDNot Available
Chemspider ID213075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound243691
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.