Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2018-05-28 18:55:19 UTC
Primary IDFDB020385
Secondary Accession Numbers
  • FDB008396
Chemical Information
FooDB Name(±)-3,5,5-Trimethylhexanal
DescriptionFlavouring ingredient
CAS Number5435-64-3
Structure
Thumb
Synonyms
SynonymSource
3,5,5-Trimethl-hexanalHMDB
3,5,5-Trimethyl N-hexanalHMDB
3,5,5-Trimethyl-hexanalHMDB
3,5,5-TrimethylcapronaldehydeHMDB
FEMA 3524HMDB
IsononylaldehydeHMDB
IsonylaldehydeHMDB
Tert-butylisopentanalHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.085 g/LALOGPS
logP3.51ALOGPS
logP2.53ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.72 m³·mol⁻¹ChemAxon
Polarizability17.58 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O
IUPAC name3,5,5-trimethylhexanal
InChI IdentifierInChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChI KeyWTPYRCJDOZVZON-UHFFFAOYSA-N
Isomeric SMILESCC(CC=O)CC(C)(C)C
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
Classification
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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.00%; H 12.75%; O 11.25%DFC
Melting PointNot Available
Boiling PointBp2.5 67-68°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.82DFC
Refractive Indexn23D 1.4205DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-05710755b05579381479View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-05710755b05579381479View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aba-9000000000-23e2f9e906cfcbd94c63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-068079b3655060a9da6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002g-9800000000-5799f3537ea090802c13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-b0d2edda2174d8888345View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-eded490f514281a684f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-4fb4b6773c0c67857a78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-22519968da33be95b22aView in MoNA
ChemSpider ID20276
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21574
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31730
CRC / DFC (Dictionary of Food Compounds) IDDHQ07-K:MRZ53-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference