2-Ethylhexanal (CHEM009681)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:17 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009681
Identification
Common Name2-Ethylhexanal
ClassSmall Molecule
DescriptionA saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA).
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-EthylcaproaldehydeChEBI
2-EthylhexaldehydeChEBI
2-Ethylhexan-1-alChEBI
2-EthylhexylaldehydeChEBI
3-FormylheptaneChEBI
alpha-EthylcaproaldehydeChEBI
alpha-EthylhexanalChEBI
beta-Propyl-alpha-ethylacroleinChEBI
Butyl ethyl acetaldehydeChEBI
ButylethylacetaldehydeChEBI
EthylbutylacetaldehydeChEBI
a-EthylcaproaldehydeGenerator
Α-ethylcaproaldehydeGenerator
a-EthylhexanalGenerator
Α-ethylhexanalGenerator
b-Propyl-a-ethylacroleinGenerator
Β-propyl-α-ethylacroleinGenerator
EHALDMeSH
Chemical FormulaC8H16O
Average Molecular Mass128.215 g/mol
Monoisotopic Mass128.120 g/mol
CAS Registry Number123-05-7
IUPAC Name2-ethylhexanal
Traditional Name2-ethylhexanal
SMILESCCCCC(CC)C=O
InChI IdentifierInChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
InChI KeyLGYNIFWIKSEESD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.63 g/LALOGPS
logP2.92ALOGPS
logP2.64ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)18.95ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.32 m³·mol⁻¹ChemAxon
Polarizability16.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adl-9000000000-d67f0da9f8a00bcacceaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056s-9100000000-224aefaf230ccb51a652Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-f73d8f82d7daa34750c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9500000000-282f323a3b654fdb5ed1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-7bb2b4dc9143f85e3bc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-237e0ca7400c5af4aa7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-ae6cea3beb67b8282158Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-9fb7041abf8366f010f7Spectrum
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 IDHMDB0061986
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID87809
PubChem Compound ID31241
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16316677
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18080545
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21094970
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22236953
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23762287
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25045602
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25427196