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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:04 UTC
Update Date2019-07-23 06:09:22 UTC
HMDB IDHMDB0031730
Secondary Accession Numbers
  • HMDB31730
Metabolite Identification
Common Name3,5,5-Trimethylhexanal
Description(±)-3,5,5-Trimethylhexanal is a flavouring ingredient.
Structure
Data?1563862162
Synonyms
ValueSource
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
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name3,5,5-trimethylhexanal
Traditional Namehexanal, 3,5,5-trimethyl-
CAS Registry Number5435-64-3
SMILES
CC(CC=O)CC(C)(C)C
InChI Identifier
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChI KeyWTPYRCJDOZVZON-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point< -60 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-05710755b05579381479JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-05710755b05579381479JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aba-9000000000-23e2f9e906cfcbd94c63JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-068079b3655060a9da6eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002g-9800000000-5799f3537ea090802c13JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-b0d2edda2174d8888345JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-eded490f514281a684f1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-4fb4b6773c0c67857a78JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-22519968da33be95b22aJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • 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
FoodDB IDFDB020385
KNApSAcK IDNot Available
Chemspider ID20276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21574
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .