Record Information
Version1.0
Creation date2010-04-08 22:11:24 UTC
Update date2018-05-29 01:13:50 UTC
Primary IDFDB014661
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzaldehyde
DescriptionFound in plants, especies in almond kernelsand is) also present in strawberry jam, leek, crispbread, cheese, black tea and several essential oils. Parent and derivs. (e.g. glyceryl acetal) are used as flavourings
CAS Number100-52-7
Structure
Thumb
Synonyms
SynonymSource
Artificial almond oilChEBI
BenzanoaldehydeChEBI
Benzene carbaldehydeChEBI
Benzene carboxaldehydeChEBI
BenzenecarbonalChEBI
BenzenecarboxaldehydeChEBI
BenzenemethylalChEBI
Benzoic acid aldehydeChEBI
Benzoic aldehydeChEBI
BenzylaldehydeChEBI
Ethereal oil OF bitter almondsChEBI
PhenylformaldehydeChEBI
PhenylmethanalChEBI
Synthetic oil OF bitter almondChEBI
Benzoate aldehydeGenerator
Almond artificial essential oilHMDB
Artificial bitter almond oilHMDB
Artificial essential oil OF almondHMDB
BenzadehydeHMDB
Benzaldehyde FFCHMDB
Benzene methylalHMDB
BenzoateHMDB
Benzoic acidHMDB
Benzoyl hydrideHMDB
BenzyaldehydeHMDB
BEZHMDB
Caswell no. 076HMDB
FEMA no. 2127HMDB
Oil OF bitter almondHMDB
Phenylmethanal benzenecarboxaldehydeHMDB
Benzaldehyde, formyl-(14)C-labeledHMDB
FEMA 2127db_source
Formylbenzenedb_source
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
Chemical FormulaC7H6O
IUPAC namebenzaldehyde
InChI IdentifierInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChI KeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
Isomeric SMILESO=CC1=CC=CC=C1
Average Molecular Weight106.1219
Monoisotopic Molecular Weight106.041864814
Classification
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.23%; H 5.70%; O 15.08%DFC
Melting PointFp -56.9°DFC
Boiling PointBp10 62°DFC
Experimental Water Solubility6.95 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP1.48HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data280 () (MeOH) (Berdy)DFC
Densityd154 1.05DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9600000000-731755b6449c9d44f340View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-7d98ce9e964eb9bae123View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9700000000-af6ef18ad5441da71000View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9500000000-eee2fac3cee7076204caView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9600000000-731755b6449c9d44f340View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-7d98ce9e964eb9bae123View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9700000000-af6ef18ad5441da71000View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9500000000-eee2fac3cee7076204caView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-930ad158d75deff2317aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-056r-9400000000-d5e049f5a5c77b8864cbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9100000000-dca76d402f152bd3f562View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9100000000-ce8274b57c274e79f894View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positivesplash10-0a6r-9600000000-731755b6449c9d44f340View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positivesplash10-0a6r-7900000000-7d98ce9e964eb9bae123View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positivesplash10-0a6r-9700000000-e4f830b1b36028903665View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HP 5970) , Positivesplash10-0pdi-9500000000-eee2fac3cee7076204caView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-2900000000-effe07b6b286033801edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-6345a1cf40f283a793a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-296abcf15a77a1f53d6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9200000000-086efee77b92115c17caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-266f38215789f236324eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-266f38215789f236324eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-828e61a7919a0eb81940View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0pdi-9600000000-2c76a7cdbd4023dd3effView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID235
ChEMBL IDCHEMBL15972
KEGG Compound IDC00193
Pubchem Compound ID240
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06115
CRC / DFC (Dictionary of Food Compounds) IDJTN76-J:JTN76-J
EAFUS ID296
Dr. Duke IDBENZYLALDEHYDE|BENZALDEHYDE
BIGG IDNot Available
KNApSAcK IDC00034452
HET IDHBX
Flavornet ID100-52-7
GoodScent IDrw1001491
SuperScent ID240
Wikipedia IDBenzaldehyde
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
allergenic50904 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.DUKE
anestheticDUKE
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti mutagenicDUKE
anti pepticDUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
anti spasmodic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
candidicideDUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
immunostimulant50847 A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Its mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity.DUKE
insecticide24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
insectifuge24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
motor depressantDUKE
narcotic35482 A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.DUKE
nematicide25491 A substance used to destroy pests of the phylum Nematoda (roundworms).DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
termiticideDUKE
tyrosinase inhibitor59997 Any EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of tyrosinase (monophenol monooxygenase), EC 1.14.18.1, an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
almond
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt sugar
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cherry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.