Identification
YMDB IDYMDB01326
NamePhenyl methanal
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionBenzaldehyde, also known as benzenecarbonal or benzenemethylal, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Benzaldehyde exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a significant number of articles have been published on Benzaldehyde.
Structure
Thumb
Synonyms
  • Almond artificial essential oil
  • Artifical essential oil of almond
  • Artificial Almond Oil
  • Artificial bitter almond oil
  • Artificial essential oil of almond
  • Benzadehyde
  • Benzaldehyde
  • Benzaldehyde FFC
  • Benzanoaldehyde
  • Benzene carbaldehyde
  • Benzene carboxaldehyde
  • Benzene methylal
  • Benzenecarbonal
  • Benzenecarboxaldehyde
  • Benzenemethylal
  • Benzoate
  • Benzoic acid
  • Benzoic acid aldehyde
  • Benzoic aldehyde
  • Benzoyl hydride
  • Benzyaldehyde
  • Benzylaldehyde
  • BEZ
  • Ethereal oil of bitter almonds
  • Oil of bitter almond
  • Phenylformaldehyde
  • Phenylmethanal
  • Phenylmethanal benzenecarboxaldehyde
  • Synthetic oil of bitter almond
  • Benzoate aldehyde
  • Caswell no. 076
  • FEMA no. 2127
  • Benzaldehyde, formyl-(14)C-labeled
CAS number100-52-7
WeightAverage: 106.1219
Monoisotopic: 106.041864814
InChI KeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
IUPAC Namebenzaldehyde
Traditional IUPAC Namebenzaldehyde
Chemical FormulaC7H6O
SMILES[H]C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-26 °C
Experimental Properties
PropertyValueReference
Water Solubility6.95 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]PhysProp
LogP1.48 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility5.44 g/LALOGPS
logP1.6ALOGPS
logP1.69ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.64 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9600000000-731755b6449c9d44f340JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-7d98ce9e964eb9bae123JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9700000000-af6ef18ad5441da71000JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9500000000-eee2fac3cee7076204caJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9600000000-731755b6449c9d44f340JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-7d98ce9e964eb9bae123JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9700000000-af6ef18ad5441da71000JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9500000000-eee2fac3cee7076204caJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-930ad158d75deff2317aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-056r-9400000000-d5e049f5a5c77b8864cbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9100000000-dca76d402f152bd3f562JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9100000000-ce8274b57c274e79f894JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positivesplash10-0a6r-9600000000-731755b6449c9d44f340JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positivesplash10-0a6r-7900000000-7d98ce9e964eb9bae123JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positivesplash10-0a6r-9700000000-e4f830b1b36028903665JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-0pdi-9500000000-eee2fac3cee7076204caJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-2900000000-effe07b6b286033801edJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-6345a1cf40f283a793a2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-296abcf15a77a1f53d6aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9200000000-086efee77b92115c17caJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-266f38215789f236324eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-266f38215789f236324eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-828e61a7919a0eb81940JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2900000000-18b3fa1f2954aac5b323JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9500000000-66c17c5a52895b2cc4d3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-fc58e0949de9ca4842ffJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-8900000000-aae71de8ab13b4993f86JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9200000000-84ecaabc5b5d7c2807f5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-99509376f83dc0a53432JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0pdi-9600000000-2c76a7cdbd4023dd3effJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
  • Kogan, G. L., Filipp, D., Arman, I. P., Leibovich, B. A., Beliaeva, E. S. (1991). "[Cloning of segments of the Drosophila melanogaster genome using artificial chromosomes of the yeast Saccharomyces cerevisiae]." Genetika 27:1316-1323.1761208
Synthesis Reference:Oxidation products of aromatic hydrocarbons with methyl groups, substituting methyl groups or their derivatives. (1903), DE 175295 19030730 CAN 1:4512 AN 1907:4512
External Links:
ResourceLink
CHEBI ID17169
HMDB IDHMDB06115
Pubchem Compound ID240
Kegg IDC00261
ChemSpider ID235
FOODB IDFDB014661
WikipediaBenzaldehyde
BioCyc IDCPD-1131