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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:56:48 UTC
Update Date2021-10-13 06:39:08 UTC
HMDB IDHMDB0034151
Secondary Accession Numbers
  • HMDB34151
Metabolite Identification
Common Name1,1-Dimethoxynonane
Description1,1-Dimethoxynonane 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-Dimethoxynonane is a citrus, floral, and fresh tasting compound. 1,1-Dimethoxynonane has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 1,1-dimethoxynonane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1-Dimethoxynonane.
Structure
Data?1563862519
Synonyms
ValueSource
1,1-Dimethoxy-nonaneHMDB
1,1-Dimethoxynonane, 9ciHMDB
N-Nonanal dimethyl acetalHMDB
Nonanal dimethyl acetalHMDB
Chemical FormulaC11H24O2
Average Molecular Weight188.3071
Monoisotopic Molecular Weight188.177630012
IUPAC Name1,1-dimethoxynonane
Traditional Name1,1-dimethoxynonane
CAS Registry Number18824-63-0
SMILES
CCCCCCCCC(OC)OC
InChI Identifier
InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3
InChI KeyLYLVOCPDQAOQKL-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point62.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility37.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.569 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.028 g/LALOGPS
logP10(3.53) g/LALOGPS
logP10(3.72) g/LChemAxon
logS10(-3.8) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.78 m³·mol⁻¹ChemAxon
Polarizability24.43 ųChemAxon
Number of Rings0ChemAxon
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]+147.17531661259
DarkChem[M-H]-144.82631661259
DeepCCS[M+H]+147.91630932474
DeepCCS[M-H]-144.11530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DimethoxynonaneCCCCCCCCC(OC)OC1464.2Standard polar33892256
1,1-DimethoxynonaneCCCCCCCCC(OC)OC1253.1Standard non polar33892256
1,1-DimethoxynonaneCCCCCCCCC(OC)OC1239.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxynonane EI-B (Non-derivatized)splash10-004i-9000000000-323f734751d631abb1c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxynonane EI-B (Non-derivatized)splash10-004i-9000000000-323f734751d631abb1c22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxynonane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9300000000-a18dd82def50624a3db52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxynonane 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 - 1,1-Dimethoxynonane 10V, Positive-QTOFsplash10-000i-1900000000-02f5e7a37f7f00a104062015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Positive-QTOFsplash10-000i-5900000000-59677eadb08791b698d22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Positive-QTOFsplash10-052f-9100000000-3c96aeaef9d526c99fe02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 10V, Negative-QTOFsplash10-000i-0900000000-e7fb7b8154e1a394acc22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Negative-QTOFsplash10-000i-1900000000-3afe1fd4ffd6b8b3a92a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Negative-QTOFsplash10-0a6r-6900000000-15e9ef26b22002bc75852015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 10V, Negative-QTOFsplash10-000i-0900000000-6100f9db6399f061ed112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Negative-QTOFsplash10-08g0-0900000000-5620b6ae6d308ea069c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Negative-QTOFsplash10-05fr-9400000000-58e0e140145165b9844f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 10V, Positive-QTOFsplash10-0c09-9500000000-1faa9d05a748cac3cbec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Positive-QTOFsplash10-0abl-9000000000-e1f1dce5832e899a04532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Positive-QTOFsplash10-0a4l-9000000000-d7c91b452b6e95af60552021-09-22Wishart LabView Spectrum
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
FooDB IDFDB012433
KNApSAcK IDNot Available
Chemspider ID79223
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87813
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017811
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.. .