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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:32:56 UTC
Update Date2017-12-07 03:52:03 UTC
HMDB IDHMDB0037310
Secondary Accession Numbers
  • HMDB37310
Metabolite Identification
Common Name1,1-Dimethoxydecane
Description1,1-Dimethoxydecane, also known as decylaldehyde dma or fema 2363, 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. 1,1-Dimethoxydecane is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, 1,1-dimethoxydecane is primarily located in the membrane (predicted from logP). 1,1-Dimethoxydecane has a citrus, green, and herbal taste.
Structure
Thumb
Synonyms
ValueSource
1,1-Dimethoxy-decaneHMDB
10,10-DimethoxydecaneHMDB
Aldehyde C-10 dimethylacetalHMDB
Capraldehyde dimethyl acetalHMDB
Decanal dimethyl acetalHMDB
Decanal, dimethyl acetalHMDB
Decanal, dimethyl acetal (8ci)HMDB
Decanal, dimethylacetalHMDB
Decylaldehyde dimethyl acetalHMDB
Decylaldehyde dimethylacetalHMDB
Decylaldehyde dmaHMDB
FEMA 2363HMDB
N-Decanal dimethyl acetalHMDB
Chemical FormulaC12H26O2
Average Molecular Weight202.3336
Monoisotopic Molecular Weight202.193280076
IUPAC Name1,1-dimethoxydecane
Traditional Namedecane, 1,1-dimethoxy-
CAS Registry Number7779-41-1
SMILES
CCCCCCCCCC(OC)OC
InChI Identifier
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
InChI KeyNCRNCSZWOOYBQF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetals. These 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:

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 Solubility0.0079 g/LALOGPS
logP4.1ALOGPS
logP4.17ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-362896b800f5af033836View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9000000000-362896b800f5af033836View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9400000000-d3bf755b3747bbdcd8cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0390000000-b1f688443f9328982dcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5950000000-43a22574c8ed19ec34dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-5eeb78af1a47fc0b1043View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-eb92df4c9de2815b69f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1690000000-ac939bcc2e102c935e39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-5900000000-be6f0485f0d8e4062bc1View in 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 IDFDB016329
KNApSAcK IDNot Available
Chemspider ID22921
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24513
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.. .