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Showing Compound 1,1-Dimethoxydecane (FDB016329)

Record Information
Version1.0
Creation date2010-04-08 22:12:22 UTC
Update date2015-07-20 23:28:54 UTC
Primary IDFDB016329
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1-Dimethoxydecane
DescriptionFlavouring ingredient
CAS Number7779-41-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
1,1-Dimethoxydecanedb_source
Decanal, dimethyl acetal (8CI)biospider
Decane, 1,1-dimethoxy-biospider
N-decanal dimethyl acetalbiospider
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
Chemical FormulaC12H26O2
IUPAC name1,1-dimethoxydecane
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCC(OC)OC
Average Molecular Weight202.3336
Monoisotopic Molecular Weight202.193280076
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.23%; H 12.95%; O 15.81%DFC
Melting PointNot Available
Boiling PointBp 218°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 0.83DFC
Refractive Indexn24D 1.4244DFC
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
ChemSpider ID22921
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24513
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37310
CRC / DFC (Dictionary of Food Compounds) IDHKR57-R:KQO84-F
EAFUS ID832
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018261
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
herbal
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli
  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