(+/-)-ACETALDEHYDE ETHYL ISOPROPYL ACETAL (CHEM004578)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:08 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004578
Identification
Common Name(+/-)-ACETALDEHYDE ETHYL ISOPROPYL ACETAL
ClassSmall Molecule
DescriptionThe dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons.
Contaminant Sources
  • EAFUS Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-EthanedioneChEBI
BiformalChEBI
BiformylChEBI
DiformalChEBI
DiformylChEBI
Ethane-1,2-dialChEBI
EthanedialChEBI
Glyoxal aldehydeChEBI
GlyoxylaldehydeChEBI
OxalChEBI
OxalaldehydeChEBI
EthanedioneMeSH
Chemical FormulaC2H2O2
Average Molecular Mass58.036 g/mol
Monoisotopic Mass58.005 g/mol
CAS Registry Number25334-93-4
IUPAC Nameoxaldehyde
Traditional Nameglyoxal
SMILESO=CC=O
InChI IdentifierInChI=1S/C2H2O2/c3-1-2-4/h1-2H
InChI KeyLEQAOMBKQFMDFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentShort-chain aldehydes
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility218 g/LALOGPS
logP-0.04ALOGPS
logP-0.0036ChemAxon
logS0.57ALOGPS
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity12.56 m³·mol⁻¹ChemAxon
Polarizability4.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-5f227adb81db17a03632Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5f227adb81db17a03632Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5f227adb81db17a03632Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-7bf79471a1bc3bbe478bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-7bf79471a1bc3bbe478bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-7bf79471a1bc3bbe478bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-c2ab8dab61a5f3adfdcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-8d6ae997cbc4c4b57563Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5ad321dbbf216c277591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-bd111b9d882611c30c68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-bd111b9d882611c30c68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-bd111b9d882611c30c68Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303107
FooDB IDFDB007802
Phenol Explorer IDNot Available
KNApSAcK IDC00000211
BiGG IDNot Available
BioCyc IDCPD-8887
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGlyoxal
Chemspider ID7572
ChEBI ID34779
PubChem Compound ID7860
Kegg Compound IDC14448
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11833298
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15899002
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18343213
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18533367
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23180757
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23531876
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23543734
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23990306
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=9506998