Record Information
Version1.0
Creation date2010-04-08 22:11:30 UTC
Update date2015-07-20 23:11:58 UTC
Primary IDFDB014853
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6,6-Dimethoxy-2,5,5-trimethyl-2-hexene
Description6,6-Dimethoxy-2,5,5-trimethyl-2-hexene belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene is a citrus, fresh, and grapefruit peel tasting compound. Based on a literature review very few articles have been published on 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene.
CAS Number67674-46-8
Structure
Thumb
Synonyms
SynonymSource
1,1-Dimethoxy-2,2,5-trimethylhex-4-eneHMDB
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene, 9ciHMDB
6,6-Dimethoxy-2,5,5-trimethylhex-2-eneHMDB
Methyl pamplemousseHMDB
2-Hexene, 6,6-dimethoxy-2,5,5-trimethyl-biospider
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.99ALOGPS
logP3.24ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.14 m³·mol⁻¹ChemAxon
Polarizability22.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H22O2
IUPAC name6,6-dimethoxy-2,5,5-trimethylhex-2-ene
InChI IdentifierInChI=1S/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3
InChI KeyRDHNTAXPFZIMDN-UHFFFAOYSA-N
Isomeric SMILESCOC(OC)C(C)(C)CC=C(C)C
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
Classification
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.92%; H 11.90%; O 17.18%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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6,6-Dimethoxy-2,5,5-trimethyl-2-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-07kf-9500000000-3486b09698155ed25a0cSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-31439adf17186f9cdae4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-3900000000-1a8e48006891d595ea6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0295-9300000000-ecffe54c238e4a8f7b7eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ebf3e136aec0ce05977bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e39cc47d65135fd992b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-6900000000-96154ec957b6f39f1fbdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c324d4b53323d3d6b144Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0900000000-f9b2a1dd7ee96f85fbf6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9500000000-6e8519c5f992b486f58aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-9700000000-a15201b6c255c3a9d7e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9000000000-6c3228ad983eb9609640Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-c0a05bbe234a4194d30cSpectrum
NMRNot Available
ChemSpider ID96095
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID106766
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36034
CRC / DFC (Dictionary of Food Compounds) IDJWS90-D:JWV90-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1042631
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grapefruit peel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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.
violet
  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