Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:39 UTC
Primary IDFDB015079
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[2-(Dimethoxymethyl)-1-heptenyl]benzene
DescriptionFlavouring ingredient
CAS Number91-87-2
Structure
Thumb
Synonyms
SynonymSource
(2-(Dimethoxymethyl)-1-hepten-1-yl)-benzeneHMDB
(2-(Dimethoxymethyl)-1-heptenyl)-benzeneHMDB
(2-(Dimethoxymethyl)-1-heptenyl)benzenebiospider
[2-(Dimethoxymethyl)-1-heptenyl]benzene, 9CIdb_source
1-Heptene, 2-(dimethoxymethyl)-1-phenyl-biospider
1,1-Dimethoxy-2-amyl-3-phenyl-2-propenebiospider
1,1-Dimethoxy-2-benzylideneheptanebiospider
2-(Dimethoxymethyl)-1-phenyl-1-heptenedb_source
Alpha-amyl-beta-phenylacrolein dimethyl acetalbiospider
Alpha-amylcinnamaldehyde dimethyl acetalbiospider
Alpha-amylcinnamic aldehyde dimethyl acetalbiospider
Alpha-n-amylcinnamal dimethylacetalbiospider
Alpha-pentylcinnamaldehyde dimethyl acetalbiospider
Amylcinnamaldehyde dimethyl acetalbiospider
Benzene, (2-(dimethoxymethyl)-1-hepten-1-yl)-biospider
Benzene, (2-(dimethoxymethyl)-1-heptenyl)-biospider
Cinnamaldehyde, alpha-pentyl-, dimethyl acetalbiospider
FEMA 2062db_source
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H24O2
IUPAC name[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene
InChI IdentifierInChI=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 KeyInChIKey=QCHZKUPVENJLAW-SQFISAMPSA-N
Isomeric SMILESCCCCC\C(=C\C1=CC=CC=C1)C(OC)OC
Average Molecular Weight248
Monoisotopic Molecular Weight248
Classification
DescriptionThis compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.38%; H 9.74%; O 12.88%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar3-9440000000-6aff8deb5a1f2128dd0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2290000000-03450c87e071504d41fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-9220000000-75dd275824768f3efd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-38628bf27f7db464f61eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-5045f9e5843d44629239View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0490000000-69669949614df505cb95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5910000000-67175a53da4719f33a67View in MoNA
ChemSpider ID18695230
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6378927
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36221
CRC / DFC (Dictionary of Food Compounds) IDCWL95-A:JYB73-H
EAFUS ID195
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003331
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
bland
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference