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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:40 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036221
Secondary Accession Numbers
  • HMDB36221
Metabolite Identification
Common Name[2-(Dimethoxymethyl)-1-heptenyl]benzene
Description[2-(Dimethoxymethyl)-1-heptenyl]benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. [2-(Dimethoxymethyl)-1-heptenyl]benzene is a bland, green, and jasmin tasting compound. Based on a literature review very few articles have been published on [2-(Dimethoxymethyl)-1-heptenyl]benzene.
Structure
Data?1563862839
Synonyms
ValueSource
(2-(Dimethoxymethyl)-1-hepten-1-yl)-benzeneHMDB
(2-(Dimethoxymethyl)-1-heptenyl)-benzeneHMDB
(2-(Dimethoxymethyl)-1-heptenyl)benzeneHMDB
1,1-Dimethoxy-2-amyl-3-phenyl-2-propeneHMDB
1,1-Dimethoxy-2-benzylideneheptaneHMDB
2-(Dimethoxymethyl)-1-phenyl-1-hepteneHMDB
alpha-Amyl-beta-phenylacrolein dimethyl acetalHMDB
alpha-Amylcinnamaldehyde dimethyl acetalHMDB
alpha-Amylcinnamic aldehyde dimethyl acetalHMDB
alpha-N-Amylcinnamal dimethylacetalHMDB
alpha-Pentylcinnamaldehyde dimethyl acetalHMDB
Amylcinnamaldehyde dimethyl acetalHMDB
Cinnamaldehyde, alpha-pentyl-, dimethyl acetalHMDB
FEMA 2062HMDB
[2-(Dimethoxymethyl)-1-heptenyl]benzene, 9ciHMDB
Chemical FormulaC16H24O2
Average Molecular Weight248.3606
Monoisotopic Molecular Weight248.177630012
IUPAC Name[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene
Traditional Name[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene
CAS Registry Number91-87-2
SMILES
CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC
InChI Identifier
InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-
InChI KeyQCHZKUPVENJLAW-SQFISAMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0074 g/LALOGPS
logP4.29ALOGPS
logP4.76ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity76.41 m³·mol⁻¹ChemAxon
Polarizability30.18 ųChemAxon
Number of Rings1ChemAxon
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]+161.85331661259
DarkChem[M-H]-159.3431661259
DeepCCS[M+H]+165.16230932474
DeepCCS[M-H]-162.80430932474
DeepCCS[M-2H]-195.68930932474
DeepCCS[M+Na]+171.25530932474
AllCCS[M+H]+162.132859911
AllCCS[M+H-H2O]+158.432859911
AllCCS[M+NH4]+165.632859911
AllCCS[M+Na]+166.632859911
AllCCS[M-H]-166.432859911
AllCCS[M+Na-2H]-167.132859911
AllCCS[M+HCOO]-168.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[2-(Dimethoxymethyl)-1-heptenyl]benzeneCCCCC\C(=C\C1=CC=CC=C1)C(OC)OC2408.4Standard polar33892256
[2-(Dimethoxymethyl)-1-heptenyl]benzeneCCCCC\C(=C\C1=CC=CC=C1)C(OC)OC1756.2Standard non polar33892256
[2-(Dimethoxymethyl)-1-heptenyl]benzeneCCCCC\C(=C\C1=CC=CC=C1)C(OC)OC1746.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar3-9440000000-6aff8deb5a1f2128dd0e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 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 - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Positive-QTOFsplash10-0002-2290000000-03450c87e071504d41fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Positive-QTOFsplash10-00dm-9220000000-75dd275824768f3efd512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Positive-QTOFsplash10-052f-9200000000-38628bf27f7db464f61e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Negative-QTOFsplash10-0002-0090000000-5045f9e5843d446292392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Negative-QTOFsplash10-006t-0490000000-69669949614df505cb952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Negative-QTOFsplash10-00di-5910000000-67175a53da4719f33a672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Positive-QTOFsplash10-00kv-2970000000-1c3b2e41f204fafcb5a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Positive-QTOFsplash10-0006-9710000000-dcc6f50b58e44f3d15572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Positive-QTOFsplash10-0006-9300000000-5a530cc8eead9b595ebb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Negative-QTOFsplash10-015i-1980000000-729e128a774ee669d1402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Negative-QTOFsplash10-00kb-1490000000-7753266531a082a0d6b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Negative-QTOFsplash10-014l-3910000000-dd37a894e601a5cd73042021-09-24Wishart 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 IDFDB015079
KNApSAcK IDNot Available
Chemspider ID18695230
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6378927
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .