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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:45 UTC
Update Date2021-10-13 06:16:13 UTC
HMDB IDHMDB0031512
Secondary Accession Numbers
  • HMDB31512
Metabolite Identification
Common NameTiglic aldehyde
DescriptionTiglic aldehyde is found in animal foods. Tiglic aldehyde is isolated from chives (Allium schoenoprasum). Also present in onion, tomato, cheeses, Scotch, spearmint oil, tangerine peel oil, cooked chicken and other foods. Tiglic aldehyde is a flavour ingredient trans-2-Methyl-2-butenal is an organic compound with the formula CH3CH=C(CH3)CHO. This colorless liquid is a building block in organic synthesis. It is an , -unsaturated aldehyde related to the better known crotonaldehyde
Structure
Data?1563862135
Synonyms
ValueSource
(2E)-2-Methyl-2-butenalHMDB
(e)-2-Methyl-2-butenalHMDB, MeSH
(e)-2-Methylbut-2-en-1-alHMDB
(e)-2-Methylbut-2-enalHMDB
(e)-2-MethylcrotonaldehydeHMDB
2-Methyl-(2E)-2-butenalHMDB
2-Methyl-(e)-2-butenalHMDB
2-Methyl-(e)-crotonaldehydeHMDB
2-Methyl-2(e)-butenalHMDB
2-Methyl-2-butenalHMDB, MeSH
2-Methyl-2-butenal, (e)HMDB
2-Methyl-2-butenal, transHMDB
2-Methyl-crotonaldehydeHMDB
2-Methylbut-(e)-2-enalHMDB
CH3CH=C(CH3)choHMDB
Crotonaldehyde, 2-methyl-, (e)- (8ci)HMDB
e-2-Methyl-2-butenalHMDB
FEMA 3407HMDB
TiglaldehydeHMDB
Tiglaldehyde (2-methyl-2-butenal)HMDB
Tiglic acid aldehydeHMDB
TiglinaldehydeHMDB
trans-2,3-DimethylacroleinHMDB
trans-2-Methyl-2-butenalHMDB
trans-2-MethylcrotonaldehydeHMDB
trans-TigaldehydeHMDB
trans-TiglaldehydeHMDB
2-Methylbut-2-enalMeSH
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Name(2Z)-2-methylbut-2-enal
Traditional Name(2Z)-2-methylbut-2-enal
CAS Registry Number497-03-0
SMILES
C\C=C(\C)C=O
InChI Identifier
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-
InChI KeyACWQBUSCFPJUPN-HYXAFXHYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point117.00 to 118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility25 mg/mLNot Available
LogP1.065 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility40.6 g/LALOGPS
logP10(0.93) g/LALOGPS
logP10(1.16) g/LChemAxon
logS10(-0.32) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.4 m³·mol⁻¹ChemAxon
Polarizability9.49 ųChemAxon
Number of Rings0ChemAxon
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]+118.55631661259
DarkChem[M-H]-112.54331661259
DeepCCS[M+H]+121.77430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tiglic aldehydeC\C=C(\C)C=O1070.0Standard polar33892256
Tiglic aldehydeC\C=C(\C)C=O708.7Standard non polar33892256
Tiglic aldehydeC\C=C(\C)C=O739.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-05q9-9000000000-c55d49861ee6b1113cf92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tiglic aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tiglic aldehyde 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 - Tiglic aldehyde 10V, Positive-QTOFsplash10-000i-9000000000-1e63e408fa4731465f7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Positive-QTOFsplash10-000i-9000000000-840489df070350dbd21a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Positive-QTOFsplash10-0pb9-9000000000-967f72345ff4e63b646f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Negative-QTOFsplash10-001i-9000000000-07023e058e96a5079eca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Negative-QTOFsplash10-0a59-9000000000-8c33b9aae6f9f2e3d24a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Negative-QTOFsplash10-0a4i-9000000000-073297c5c61a3fcdc6fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Positive-QTOFsplash10-00kr-9000000000-27b60b169c7619ca20712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Positive-QTOFsplash10-0aou-9000000000-7c06bdab5a64b26afeb32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Positive-QTOFsplash10-052u-9000000000-9c99b9d9eaf8c956daec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 10V, Negative-QTOFsplash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 20V, Negative-QTOFsplash10-0f89-9000000000-a76c812630dace8290642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tiglic aldehyde 40V, Negative-QTOFsplash10-014i-9000000000-2f7bb8956d818712b8762021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008105
KNApSAcK IDC00058120
Chemspider ID4784283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrans-2-Methyl-2-butenal
METLIN IDNot Available
PubChem Compound6028462
PDB IDNot Available
ChEBI ID88419
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1551461
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.. .