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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:27 UTC
Update Date2019-01-11 19:59:04 UTC
HMDB IDHMDB0040432
Secondary Accession Numbers
  • HMDB40432
Metabolite Identification
Common Name1,1-Dimethoxyheptane
Description1,1-Dimethoxyheptane is a flavouring ingredient.
Structure
Data?1547236744
Synonyms
ValueSource
1,1-Dimethoxy-heptaneHMDB
Aldehyde C-7 dimethyl acetalHMDB
Enanthal dimethyl acetalHMDB
FEMA 2541HMDB
Heptaldehyde dimethyl acetalHMDB
Heptanal dimethyl acetalHMDB
Heptanal, dimethyl acetalHMDB
N-Heptanal dimethyl acetalHMDB
Oenanthal dimethyl acetalHMDB
Chemical FormulaC9H20O2
Average Molecular Weight160.2539
Monoisotopic Molecular Weight160.146329884
IUPAC Name1,1-dimethoxyheptane
Traditional Name1,1-dimethoxyheptane
CAS Registry Number10032-05-0
SMILES
CCCCCCC(OC)OC
InChI Identifier
InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3
InChI KeyBBMCNYFBAIUERL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetals. These are organic compounds containing the acetal functional group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassAcetals
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.53ALOGPS
logP2.83ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.58 m³·mol⁻¹ChemAxon
Polarizability20.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-7e9df771ae8c3f98881fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-7e9df771ae8c3f98881fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-1ecf2457c8a38060439aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-e74b1ef2ea23a7f382edJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-99ed087b3190b4352b57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-16e21961f825528cab40JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-11fc844a542bf1f43308JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2900000000-f01c6ea94a09da4ec702JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06tb-9400000000-f672839f29643d1417c8JSpectraViewer | MoNA
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
FoodDB IDFDB020165
KNApSAcK IDNot Available
Chemspider ID55376
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61453
PDB IDNot Available
ChEBI 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.. .