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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:06 UTC
Update Date2023-02-21 17:21:52 UTC
HMDB IDHMDB0032308
Secondary Accession Numbers
  • HMDB32308
Metabolite Identification
Common Name(E)-3-Heptenyl 2-methylpropanoate
Description(E)-3-Heptenyl 2-methylpropanoate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (E)-3-Heptenyl 2-methylpropanoate.
Structure
Data?1677000112
Synonyms
ValueSource
(e)-3-Heptenyl 2-methylpropanoic acidGenerator
Hept-3-enyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 3-hepten-1-yl esterHMDB
Propanoic acid, 2-methyl-, 3-heptenyl esterHMDB
trans-3-Heptenyl 2-methylpropanoateHMDB
trans-3-Heptenyl isobutyrateHMDB
(3E)-Hept-3-en-1-yl 2-methylpropanoic acidGenerator
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name(3E)-hept-3-en-1-yl 2-methylpropanoate
Traditional Name(3E)-hept-3-en-1-yl 2-methylpropanoate
CAS Registry Number207801-32-9
SMILES
CCC\C=C\CCOC(=O)C(C)C
InChI Identifier
InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChI KeyRMOVDPSOWOBAKR-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point231.00 to 233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.826 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP3.89ALOGPS
logP3.46ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability22.85 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]+147.19731661259
DarkChem[M-H]-142.69131661259
DeepCCS[M+H]+147.08730932474
DeepCCS[M-H]-144.06930932474
DeepCCS[M-2H]-180.67230932474
DeepCCS[M+Na]+156.2130932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.632859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-3-Heptenyl 2-methylpropanoateCCC\C=C\CCOC(=O)C(C)C1511.5Standard polar33892256
(E)-3-Heptenyl 2-methylpropanoateCCC\C=C\CCOC(=O)C(C)C1202.2Standard non polar33892256
(E)-3-Heptenyl 2-methylpropanoateCCC\C=C\CCOC(=O)C(C)C1259.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-9000000000-60aff5978ca4365842e42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Heptenyl 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 - (E)-3-Heptenyl 2-methylpropanoate 10V, Positive-QTOFsplash10-000i-7900000000-73dbdcb85a2ea08b484d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Positive-QTOFsplash10-006t-9100000000-ecb82cb54d2d9b4ef8aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0596-9000000000-657b0c2f60fe3b1a8ccb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 10V, Negative-QTOFsplash10-001i-4900000000-264d3d42a0329e721eec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9200000000-d1746302ecb6c70dad292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-5e9977384471909205c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 10V, Negative-QTOFsplash10-001i-0900000000-083c7471c51fef8aa0622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9300000000-32998d985ef83a722e2b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-1483f610e710255385f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 10V, Positive-QTOFsplash10-060d-9000000000-f578901807b36b1f52f52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0avl-9000000000-78382ea8071f30d754342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl 2-methylpropanoate 40V, Positive-QTOFsplash10-052f-9000000000-9e30c35812b3803fad732021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB016732
KNApSAcK IDNot Available
Chemspider ID4941719
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6437137
PDB IDNot Available
ChEBI ID48944
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .