Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:27 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032551
Secondary Accession Numbers
  • HMDB32551
Metabolite Identification
Common NameValeraldehyde propyleneglycol acetal
DescriptionValeraldehyde propyleneglycol acetal, also known as 1,3-dioxolane, 2-butyl-4-methyl, cis or 1,3-dioxolane, 4-methyl-2-butyl, belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on Valeraldehyde propyleneglycol acetal.
Structure
Data?1563862274
Synonyms
ValueSource
1,3-Dioxolane, 2-butyl-4-methyl, cisHMDB
1,3-Dioxolane, 2-butyl-4-methyl, transHMDB
1,3-Dioxolane, 4-methyl-2-butylHMDB
2-Butyl-4-methyl-1,3-dioxolaneHMDB
5-ChlorocholestaneHMDB
Pentanal propyleneglycol acetalHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-butyl-4-methyl-1,3-dioxolane
Traditional Name2-butyl-4-methyl-1,3-dioxolane
CAS Registry Number74094-60-3
SMILES
CCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI KeyWTZJUXYVLRJTMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point176.00 to 177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1571 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.147 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.52 g/LALOGPS
logP1.79ALOGPS
logP2.19ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.83 m³·mol⁻¹ChemAxon
Polarizability17.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.37731661259
DarkChem[M-H]-128.431661259
DeepCCS[M+H]+139.69630932474
DeepCCS[M-H]-137.46830932474
DeepCCS[M-2H]-173.63330932474
DeepCCS[M+Na]+148.6130932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-137.532859911
AllCCS[M+HCOO]-139.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Valeraldehyde propyleneglycol acetalCCCCC1OCC(C)O11175.4Standard polar33892256
Valeraldehyde propyleneglycol acetalCCCCC1OCC(C)O1977.6Standard non polar33892256
Valeraldehyde propyleneglycol acetalCCCCC1OCC(C)O1987.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valeraldehyde propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0553-9200000000-3a01449744cb15fc1b422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valeraldehyde propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valeraldehyde propyleneglycol acetal 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 - Valeraldehyde propyleneglycol acetal 10V, Positive-QTOFsplash10-0002-2900000000-81e9e01145ebc19f2fb62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Positive-QTOFsplash10-0005-9800000000-c81bc4a7f2fc68ca95792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Positive-QTOFsplash10-0abc-9000000000-6bdff9ba19a32adeee972016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Negative-QTOFsplash10-0006-0900000000-cfc35e5af8c0e8971ab72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Negative-QTOFsplash10-0006-9700000000-bd46d241831261096c7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Negative-QTOFsplash10-07vr-9100000000-204156043a2b76f384292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Negative-QTOFsplash10-0006-3900000000-9fb1b0705b93e8e38a982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Negative-QTOFsplash10-052f-9300000000-9a75eaf129346ec05b1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Negative-QTOFsplash10-052f-9000000000-35e00947a37b29807ef22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Positive-QTOFsplash10-0a4j-9300000000-a6bd8a016d2e6c27a4ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Positive-QTOFsplash10-05tf-9000000000-903f66ba2ab46c7b91692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Positive-QTOFsplash10-0006-9000000000-3553772f02fd8a883f4a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010441
KNApSAcK IDNot Available
Chemspider ID137615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156273
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1523091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .