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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:18:54 UTC
Update Date2022-03-07 02:56:00 UTC
HMDB IDHMDB0038969
Secondary Accession Numbers
  • HMDB38969
Metabolite Identification
Common NameDodecyl acetate
DescriptionDodecyl acetate 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 small amount of articles have been published on Dodecyl acetate.
Structure
Data?1563863289
Synonyms
ValueSource
Dodecyl acetic acidGenerator
1-Dodecanol acetateHMDB
Acetate C-12HMDB
Acetate C12HMDB
Acetic acid, dodecyl esterHMDB
Dodecan-1-yl acetateHMDB
Dodecanol acetateHMDB
Dodecanyl acetateHMDB
Dodecanyl ethanoateHMDB
Dodecyl alcohol acetateHMDB
Dodecyl alcohol, acetateHMDB
FEMA 2616HMDB
Lauryl acetateHMDB, MeSH
Lauryl ethanoateHMDB
N-Dodecyl acetateHMDB
N-Dodecyl ethanoateHMDB
OkimelanolureHMDB
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Namedodecyl acetate
Traditional Namedodecyl acetate
CAS Registry Number112-66-3
SMILES
CCCCCCCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
InChI KeyVZWGRQBCURJOMT-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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point1.3 °CNot Available
Boiling Point150.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.880 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00047 g/LALOGPS
logP6.04ALOGPS
logP4.8ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.09 m³·mol⁻¹ChemAxon
Polarizability30.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.25531661259
DarkChem[M-H]-156.68731661259
DeepCCS[M+H]+162.91830932474
DeepCCS[M-H]-158.90430932474
DeepCCS[M-2H]-196.49930932474
DeepCCS[M+Na]+172.05930932474
AllCCS[M+H]+162.332859911
AllCCS[M+H-H2O]+158.932859911
AllCCS[M+NH4]+165.532859911
AllCCS[M+Na]+166.432859911
AllCCS[M-H]-163.432859911
AllCCS[M+Na-2H]-164.632859911
AllCCS[M+HCOO]-166.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dodecyl acetateCCCCCCCCCCCCOC(C)=O1891.1Standard polar33892256
Dodecyl acetateCCCCCCCCCCCCOC(C)=O1611.0Standard non polar33892256
Dodecyl acetateCCCCCCCCCCCCOC(C)=O1631.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-04d139932be6849fab992017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-a75b64a9557dc1692b4f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-fb958cc82dfb2c5494f32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-64ad0560576ca0778cb82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-04d139932be6849fab992018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-a75b64a9557dc1692b4f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-fb958cc82dfb2c5494f32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-64ad0560576ca0778cb82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-6ffe5860624c471887252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl acetate 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 acetate 10V, Positive-QTOFsplash10-004i-1590000000-2eb03e05fe2ec638b46d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Positive-QTOFsplash10-014i-4910000000-879cb1229e8668e83a122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Positive-QTOFsplash10-052f-9300000000-1be2f3d4c661b6cca4572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 10V, Negative-QTOFsplash10-004i-5290000000-44a430451eab073ebccc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Negative-QTOFsplash10-0a4i-9120000000-0edc641aaa63d96588b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-01e1d06b65feacb0b7e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 10V, Positive-QTOFsplash10-05r0-9230000000-944b5e812fe15536797d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-27f70ba21b63ef279d8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-e94b3ce0b2a92f1d54412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 10V, Negative-QTOFsplash10-0a4i-9020000000-cf1b9ffe1080caa5f9fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-07e4de6aacfc7822ca232021-09-22Wishart 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 IDFDB018455
KNApSAcK IDC00030154
Chemspider ID7913
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDodecyl acetate
METLIN IDNot Available
PubChem Compound8205
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015071
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.