Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:26 UTC
Update Date2021-10-13 06:24:26 UTC
HMDB IDHMDB0032550
Secondary Accession Numbers
  • HMDB32550
Metabolite Identification
Common NameValeraldehyde dibutyl acetal
DescriptionValeraldehyde dibutyl acetal 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. Valeraldehyde dibutyl acetal is a sweet and nutty tasting compound. Based on a literature review very few articles have been published on Valeraldehyde dibutyl acetal.
Structure
Data?1563862274
SynonymsNot Available
Chemical FormulaC13H28O2
Average Molecular Weight216.3602
Monoisotopic Molecular Weight216.20893014
IUPAC Name1,1-dibutoxypentane
Traditional Name1,1-dibutoxypentane
CAS Registry Number13112-65-7
SMILES
CCCCOC(CCCC)OCCCC
InChI Identifier
InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3
InChI KeyLDJYPEMHNQONGS-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 Point251.00 to 252.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.864 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP10(4.2) g/LALOGPS
logP10(4.59) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity65.13 m³·mol⁻¹ChemAxon
Polarizability28.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.69131661259
DarkChem[M-H]-150.6731661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB010440
KNApSAcK IDNot Available
Chemspider ID13621494
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22011445
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .