Bovine Metabolome Database: Showing metabocard for Benzaldehyde (BMDB0006115)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:20:13 UTC

Update Date

2020-04-22 15:16:52 UTC

BMDB ID

BMDB0006115

Secondary Accession Numbers

BMDB06115

Metabolite Identification

Common Name

Benzaldehyde

Description

Benzaldehyde, 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. Benzaldehyde, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, autism, pervasive developmental disorder not otherwise specified, and nonalcoholic fatty liver disease; benzaldehyde has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Benzaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Artificial almond oil	ChEBI
Benzanoaldehyde	ChEBI
Benzene carbaldehyde	ChEBI
Benzene carboxaldehyde	ChEBI
Benzenecarbonal	ChEBI
Benzenecarboxaldehyde	ChEBI
Benzenemethylal	ChEBI
Benzoic acid aldehyde	ChEBI
Benzoic aldehyde	ChEBI
Benzylaldehyde	ChEBI
Ethereal oil OF bitter almonds	ChEBI
Phenylformaldehyde	ChEBI
Phenylmethanal	ChEBI
Synthetic oil OF bitter almond	ChEBI
Benzoate aldehyde	Generator
Almond artificial essential oil	HMDB
Artificial bitter almond oil	HMDB
Artificial essential oil OF almond	HMDB
Benzadehyde	HMDB
Benzaldehyde FFC	HMDB
Benzene methylal	HMDB
Benzoate	HMDB
Benzoic acid	HMDB
Benzoyl hydride	HMDB
Benzyaldehyde	HMDB
BEZ	HMDB
Caswell no. 076	HMDB
FEMA no. 2127	HMDB
Oil OF bitter almond	HMDB
Phenylmethanal benzenecarboxaldehyde	HMDB
Benzaldehyde, formyl-(14)C-labeled	MeSH, HMDB

Chemical Formula

C₇H₆O

Average Molecular Weight

106.1219

Monoisotopic Molecular Weight

106.041864814

IUPAC Name

benzaldehyde

Traditional Name

benzaldehyde

CAS Registry Number

100-52-7

SMILES

O=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

InChI Key

HUMNYLRZRPPJDN-UHFFFAOYSA-N

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-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzoyl
Benzaldehyde
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzaldehydes (CHEBI:17169 )
an aryl aldehyde (BENZALDEHYDE )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-26 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.95 mg/mL at 25 °C	Not Available
LogP	1.48	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.6	ALOGPS
logP	1.69	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	32.64 m³·mol⁻¹	ChemAxon
Polarizability	11.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9600000000-731755b6449c9d44f340	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-7900000000-7d98ce9e964eb9bae123	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9700000000-af6ef18ad5441da71000	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pdi-9500000000-eee2fac3cee7076204ca	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9600000000-731755b6449c9d44f340	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-7900000000-7d98ce9e964eb9bae123	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9700000000-af6ef18ad5441da71000	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pdi-9500000000-eee2fac3cee7076204ca	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9800000000-930ad158d75deff2317a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-056r-9400000000-d5e049f5a5c77b8864cb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9100000000-dca76d402f152bd3f562	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9100000000-ce8274b57c274e79f894	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-01-SG-2) , Positive	splash10-0a6r-9600000000-731755b6449c9d44f340	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positive	splash10-0a6r-7900000000-7d98ce9e964eb9bae123	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive	splash10-0a6r-9700000000-e4f830b1b36028903665	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HP 5970) , Positive	splash10-0pdi-9500000000-eee2fac3cee7076204ca	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-2900000000-effe07b6b286033801ed	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-6345a1cf40f283a793a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-296abcf15a77a1f53d6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9200000000-086efee77b92115c17ca	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-266f38215789f236324e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-266f38215789f236324e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7900000000-828e61a7919a0eb81940	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-18b3fa1f2954aac5b323	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9500000000-66c17c5a52895b2cc4d3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-8900000000-aae71de8ab13b4993f86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9200000000-84ecaabc5b5d7c2807f5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-99509376f83dc0a53432	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0pdi-9600000000-2c76a7cdbd4023dd3eff	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0006115

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Benzaldehyde

METLIN ID

Not Available

PubChem Compound

240

PDB ID

Not Available

ChEBI ID

17169

References

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

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Benzaldehyde (BMDB0006115)

Structure for BMDB0006115 (Benzaldehyde)