Record Information
Version1.0
Creation date2010-04-08 22:14:13 UTC
Update date2018-05-29 01:41:09 UTC
Primary IDFDB019240
Secondary Accession Numbers
  • FDB016904
Chemical Information
FooDB Name3-(4-Isopropylphenyl)-2-methylpropanal
Descriptionxi-3-(4-Isopropylphenyl)-2-methylpropanal, also known as cyclamen aldehyde, 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 small amount of articles have been published on xi-3-(4-Isopropylphenyl)-2-methylpropanal.
CAS Number103-95-7
Structure
Thumb
Synonyms
Predicted PropertiesNot Available
Chemical FormulaC13H18O
IUPAC name
InChI IdentifierInChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
InChI KeyZFNVDHOSLNRHNN-UHFFFAOYSA-N
Isomeric SMILESCC(CC1=CC=C(C=C1)C(C)C)C=O
Average Molecular Weight190.2814
Monoisotopic Molecular Weight190.135765198
Classification
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
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSxi-3-(4-Isopropylphenyl)-2-methylpropanal, non-derivatized, GC-MS Spectrumsplash10-00lu-4900000000-390e75a8bec4be806299Spectrum
GC-MSxi-3-(4-Isopropylphenyl)-2-methylpropanal, non-derivatized, GC-MS Spectrumsplash10-00lu-4900000000-390e75a8bec4be806299Spectrum
Predicted GC-MSxi-3-(4-Isopropylphenyl)-2-methylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00pi-2900000000-1a7677de18e78dfd693aSpectrum
Predicted GC-MSxi-3-(4-Isopropylphenyl)-2-methylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5b306ae3d9a482f935cf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-4900000000-2c349ef25de5c0b6360a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-5900000000-e31de6df4039bd6dc1692016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-592b63ad33b91db00f882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-2500e41633dd582572142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-a2335bb1ea17641911862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-f771741f9c23be51c7b02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0900000000-54d1a5dbf8dacbb8508a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-f16d1de65a20f0e83e792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-5900000000-6532547e1a7feee5d05f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-6900000000-7667bdba826c36e061972021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9700000000-18ede5ce6a708bfc930e2021-09-23View Spectrum
NMRNot Available
ChemSpider ID451801
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID517827
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37763
CRC / DFC (Dictionary of Food Compounds) IDLVT10-Z:LVT10-Z
EAFUS ID2481
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004111
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference