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Showing Compound Acetaldehyde diisoamyl acetal (FDB008882)

Record Information
Version1.0
Creation date2010-04-08 22:08:18 UTC
Update date2018-05-28 23:20:14 UTC
Primary IDFDB008882
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetaldehyde diisoamyl acetal
DescriptionIt is used as a food additive .
CAS Number13002-09-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1,1-Bis(isopentyloxy)-ethaneHMDB
1,1-Bis(isopentyloxy)ethaneHMDB
1,1-Di-3-methylbutoxyethaneHMDB
3-Methyl-1-[1-(3-methylbutoxy)ethoxy]-butaneHMDB
Acetaldehyde, diisopentyl acetal (6ci,7ci,8ci)HMDB
Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9ci)HMDB
1,1-Bis(isopentyloxy)ethane; 1,1-Di-3-methylbutoxyethanemanual
Acetaldehyde, diisopentyl acetal (6CI,7CI,8CI)manual
Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9CI)manual
Butane, 3-methyl-1-[1-(3-methylbutoxy)ethoxy]-manual
Ethane, 1,1-bis(isopentyloxy)-manual
Predicted Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP4.01ALOGPS
logP3.64ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity60.55 m³·mol⁻¹ChemAxon
Polarizability25.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H26O2
IUPAC name3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
InChI IdentifierInChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChI KeyLXKCTPBHCJDSKC-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOC(C)OCCC(C)C
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 stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9200000000-e100a89de7c676554608View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9200000000-e100a89de7c676554608View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9700000000-6c30f1b66283cfa66e2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4290000000-fceb3a6cad1d65951515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9110000000-f70d54e12befe104c3c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-f010381821fd267cd51cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3490000000-a2c24dae87cee9c26b99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kai-8930000000-82f69b7652f70b50a6c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9100000000-3ea51290c8973fb8a7c3View in MoNA
ChemSpider ID74912
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID83036
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32153
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID8
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1408161
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
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  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.
fermented
  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