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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:32:44 UTC
Update Date2022-03-07 02:55:41 UTC
HMDB IDHMDB0038260
Secondary Accession Numbers
  • HMDB38260
Metabolite Identification
Common NameGeranyl 2-methylpropanoate
DescriptionGeranyl 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 small amount of articles have been published on Geranyl 2-methylpropanoate.
Structure
Data?1563863167
Synonyms
ValueSource
Geranyl 2-methylpropanoic acidGenerator
(2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl isobutyrateHMDB
3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acidHMDB
3,7-Dimethyl-2,6-octadienyl isobutyrateHMDB
3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-olHMDB
FEMA 2513HMDB
Geranyl isobutanoateHMDB
Geranyl isobutyrateHMDB
Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl esterHMDB
Neryl iso-butyrateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrateHMDB
trans-3-7-Dimethyl-2,6-octadienyl isobutyrateHMDB
Chemical FormulaC14H24O2
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
Traditional Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
CAS Registry Number2345-26-8
SMILES
CC(C)C(=O)OC\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-
InChI KeyOGJYXQFXLSCKTP-LCYFTJDESA-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
  • Monoterpenoid
  • Acyclic monoterpenoid
  • 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point135.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility0.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.767 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP5.08ALOGPS
logP4.19ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.54 m³·mol⁻¹ChemAxon
Polarizability27.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.55931661259
DarkChem[M-H]-152.15131661259
DeepCCS[M+H]+157.94830932474
DeepCCS[M-H]-155.5930932474
DeepCCS[M-2H]-188.78830932474
DeepCCS[M+Na]+164.04130932474
AllCCS[M+H]+156.232859911
AllCCS[M+H-H2O]+152.832859911
AllCCS[M+NH4]+159.532859911
AllCCS[M+Na]+160.432859911
AllCCS[M-H]-159.132859911
AllCCS[M+Na-2H]-160.232859911
AllCCS[M+HCOO]-161.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Geranyl 2-methylpropanoateCC(C)C(=O)OC\C=C(\C)CCC=C(C)C1825.3Standard polar33892256
Geranyl 2-methylpropanoateCC(C)C(=O)OC\C=C(\C)CCC=C(C)C1463.2Standard non polar33892256
Geranyl 2-methylpropanoateCC(C)C(=O)OC\C=C(\C)CCC=C(C)C1524.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Geranyl 2-methylpropanoate EI-B (Non-derivatized)splash10-00kf-9000000000-0700f13d233209c712402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranyl 2-methylpropanoate EI-B (Non-derivatized)splash10-00kf-9000000000-0700f13d233209c712402018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-060c-9600000000-7f06f0c8f704297a22522017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl 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 - Geranyl 2-methylpropanoate 10V, Positive-QTOFsplash10-004r-5960000000-c502ff66d158fef06e102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0079-9700000000-0d017f45ec9d2963c4082016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0l6u-9100000000-bf77b3a738104af1a7492016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Negative-QTOFsplash10-00di-4390000000-7a2e101210236d3bfe522016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9210000000-c47be3ffdaeface126fa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Negative-QTOFsplash10-00kr-9300000000-fc4e4d815d184495937d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Positive-QTOFsplash10-001i-9500000000-bc8437cb303f27665e142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Positive-QTOFsplash10-001i-9100000000-7db5669238fb2bc13f4f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Positive-QTOFsplash10-00kf-9000000000-2f21f004481ea0ee46412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 10V, Negative-QTOFsplash10-000i-9120000000-27970c1e919f3dd3bce42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9000000000-bccbee48d9a9e42cb5a12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl 2-methylpropanoate 40V, Negative-QTOFsplash10-0079-9000000000-8b9184596e574eb4a17c2021-09-25Wishart 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 IDFDB017554
KNApSAcK IDNot Available
Chemspider ID4517923
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365991
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016431
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.