Showing metabocard for Cuminaldehyde (BMDB0002214)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:52:45 UTC
Update Date2020-04-22 15:10:14 UTC
BMDB IDBMDB0002214
Secondary Accession Numbers
  • BMDB02214
Metabolite Identification
Common NameCuminaldehyde
DescriptionCuminaldehyde belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Cuminaldehyde.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-IsopropylbenzaldehydeChEBI
CumaldehydeChEBI
Cumic aldehydeChEBI
Cuminic aldehydeChEBI
Cuminyl aldehydeChEBI
p-Cumic aldehydeChEBI
p-IsopropylbenzaldehydeChEBI
p-IsopropylbenzenecarboxaldehydeChEBI
p-Isopropyl benzaldehydeMeSH
4-(1-Methylethyl)benzaldehydeHMDB
4-IsopropylbenzenecarboxylateHMDB
CuminalHMDB
Cuminal P-(1-methylethyl)benzaldehydeHMDB
P-Cuminic aldehydeHMDB
P-Isopropyl-benzaldehydeHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.088815006
IUPAC Name4-(propan-2-yl)benzaldehyde
Traditional Namecuminaldehyde
CAS Registry Number122-03-2
SMILES
[H]C(=O)C1=CC=C(C=C1)C(C)C
InChI Identifier
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
InChI KeyWTWBUQJHJGUZCY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Cumene
  • Phenylpropane
  • Benzaldehyde
  • Benzoyl
  • Aryl-aldehyde
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point235.5 °CNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.73ALOGPS
logP2.93ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.83 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0561-6900000000-5b0379bb7c7e6a17d117View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0561-6900000000-5b0379bb7c7e6a17d117View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-3900000000-c02dbd8bf81f7768fc26View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0002-0900000000-dd3cd824f2abace2f474View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0002-0900000000-3863618aab6990def399View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0002-0900000000-3ebdf69e4e2457ce0b46View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-1900000000-22d80605ba571f6e3b96View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-056s-4900000000-a041347a1b6961438919View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-004i-9500000000-b789239b57425020f578View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-004i-9300000000-e621b7ac20c46d925927View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-004i-9400000000-360e53edba5bc955bbf3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-056r-9600000000-335c1d31bf11a5ce9c2cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-056r-9600000000-7bb47d6aadc7432161d1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-004i-9400000000-2f10fbe6182d457e96c7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 15V, positivesplash10-0fb9-9100000000-2c7cf248afc0d63a8281View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-0a4i-3900000000-e7825163b5aabc234610View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-004i-9000000000-46d4cee1b5ac630ba9b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-7f1cf4b9bc08e5776672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-46a2d5a1f371a61f108eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-8900000000-60bce59455892fc6d3d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-36f6419f699e5430f11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-9449fabcebe90dca9d03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-4900000000-bbbb090a22b8e62ed75fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2900000000-a82bc8469ac9379cd582View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-4900000000-9c19251b8683aebd8d31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mn-9300000000-df0d9626eb18c3efd162View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c2f74e33d816bec66aa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-532ba12d245835d697bdView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0561-4900000000-eb2b3a37266bfb581bb3View in MoNA
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002214
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008724
KNApSAcK IDC00003039
Chemspider ID21106431
KEGG Compound IDC06577
BioCyc IDCPD-1003
BiGG IDNot Available
Wikipedia LinkCuminaldehyde
METLIN IDNot Available
PubChem Compound326
PDB IDNot Available
ChEBI ID28671
References
Synthesis ReferenceLebedev, I. M.; Gorker, I. A.; Mochalin, V. B. A new method for the preparation of cuminaldehyde and for the simultaneous preparation of p-isopropyl-a-methylcinnamaldehyde. Masloboino-Zhirovaya Promyshlennost (1961), 27(2), 33-5.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available