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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:57 UTC
Update Date2023-02-21 17:22:14 UTC
HMDB IDHMDB0032468
Secondary Accession Numbers
  • HMDB32468
Metabolite Identification
Common Name2-Phenylpropionaldehyde dimethyl acetal
Description2-Phenylpropionaldehyde dimethyl acetal belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylpropionaldehyde dimethyl acetal is an earthy, floral, and green tasting compound. Based on a literature review very few articles have been published on 2-Phenylpropionaldehyde dimethyl acetal.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC11H16O2
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
IUPAC Name(1,1-dimethoxypropan-2-yl)benzene
Traditional Name(1,1-dimethoxypropan-2-yl)benzene
CAS Registry Number90-87-9
SMILES
COC(OC)C(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3
InChI KeyUFOUDYPOSJJEDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point111.00 to 112.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility542.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.579The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FooDB IDFDB010075
KNApSAcK IDNot Available
Chemspider ID56128
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000031
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.. .