U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C7H6O
Molecular Weight 106.1219
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZALDEHYDE

SMILES

O=CC1=CC=CC=C1

InChI

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

HIDE SMILES / InChI

Molecular Formula C7H6O
Molecular Weight 106.1219
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Benzaldehyde is the simplest and possibly the most industrially useful member of the family of aromatic aldehydes. Benzaldehyde exists in nature, primarily in combined forms such as a glycoside in almond, apricot, cherry, and peach seeds. The characteristic benzaldehyde odor of oil of bitter almond occurs because of trace amounts of free benzaldehyde formed by hydrolysis of the glycoside amygdalin. Benzaldehyde is a versatile intermediate because of its reactive aldehyde hydrogen, its carbonyl group, and the benzene ring. Benzaldehyde is formed from phenylpyruvic acid, derived by the aminotransferase activity on phenylalanine, in the presence of high levels of Mn2+, and contributes to the generation of flavor compound during cheese ripening. Benzaldehyde is a synthetic flavoring substance, sanctioned by the U.S. Food and Drug Administration (FDA) to be generally recognized as safe (GRAS) for foods. Benzaldehyde is also recognized as safe for use as a bee repellant in the harvesting of honey. Benzaldehyde's most important use is in organic synthesis, where it is the raw material utilized to produce various aldehydes. Because Benzaldehyde rapidly metabolizes to Benzoic Acid in the skin, the available dermal irritation and sensitization data demonstrating no adverse reactions to Benzoic Acid were considered supportive of the safety of Benzaldehyde.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Inactive ingredient
NYSTATIN

Approved Use

Nystatin Oral Suspension is indicated for the treatment of candidiasis in the oral cavity

Launch Date

5.7300478E11
Overview

Overview

CYP3A4CYP2C9CYP2D6hERG

OverviewOther

Other InhibitorOther SubstrateOther Inducer


Drug as perpetrator​

Drug as perpetrator​

PubMed

PubMed

TitleDatePubMed
Individual variation in hepatic aldehyde oxidase activity.
2001 Apr
Facile synthesis of (R)-4-mercaptopyrrolidine-2-thione from L-aspartic acid.
2001 Apr
Michaelis-Menten analysis of bovine plasma amine oxidase by capillary electrophoresis using electrophoretically mediated microanalysis in a partially filled capillary.
2001 Apr
Anaerobic degradation of aromatic compounds coupled to Fe(III) reduction by Ferroglobus placidus.
2001 Apr
Fragrance volatiles of developing and senescing carnation flowers.
2001 Apr
Determination of aldehydes and ketones in air samples using cryotrapping sampling.
2001 Aug
Reinvestigation of the reactions of camphorketene: structural evidence for pseudopericyclic pathways.
2001 Aug 24
Benzyloxybenzaldehyde analogues as novel adenylyl cyclase activators.
2001 Aug 6
Structural basis for pterin antagonism in nitric-oxide synthase. Development of novel 4-oxo-pteridine antagonists of (6R)-5,6,7,8-tetrahydrobiopterin.
2001 Dec 28
Dynamic structures of horse liver alcohol dehydrogenase (HLADH): results of molecular dynamics simulations of HLADH-NAD(+)-PhCH(2)OH, HLADH-NAD(+)-PhCH(2)O(-), and HLADH-NADH-PhCHO.
2001 Dec 5
Photopolymerization of liquid carbon disulfide produces nanoscale polythiene films.
2001 Feb 14
N-terminal derivatization and fragmentation of neutral peptides via ion--molecule reactions with acylium ions: toward gas-phase Edman degradation?
2001 Feb 14
Synthesis of polycyclic structures by the Diels-Alder reaction of inner-outer-ring 1,3-bis(trimethylsilyloxy)dienes.
2001 Feb 23
On-road emissions of carbonyls from light-duty and heavy-duty vehicles.
2001 Jan 1
Molecular dynamics simulation of class 3 aldehyde dehydrogenase.
2001 Jan 30
Inhibition of ALDH3A1-catalyzed oxidation by chlorpropamide analogues.
2001 Jan 30
Determination of carbonyl compounds in air by electrochromatography.
2001 Jul
Extremely high drug-reductase activity based on aldehyde oxidase in monkey liver.
2001 Jul
4-(Benzoylindolizinyl)butyric acids; novel nonsteroidal inhibitors of steroid 5alpha-reductase. III.
2001 Jul
Differential effects of naturally occurring isothiocyanates on the activities of cytochrome P450 2E1 and the mutant P450 2E1 T303A.
2001 Jul 1
Natural glycosides containing allopyranose from the passion fruit plant and circular dichroism of benzaldehyde cyanohydrin glycosides.
2001 Jul 12
Kinetics of the thiazolium ion-catalyzed benzoin condensation.
2001 Jul 27
Chemical composition and behavioral responses of the marine insect Halobates hawaiiensis (Heteroptera: Gerridae).
2001 Jul-Aug
Mutations affecting the cAMP transduction pathway modify olfaction in Drosophila.
2001 Jun
Tephrosia purpurea ameliorates N-diethylnitrosamine and potassium bromate-mediated renal oxidative stress and toxicity in Wistar rats.
2001 Jun
Diastereoselective inter- and intramolecular pinacol coupling of aldehydes promoted by monomeric titanocene(II) complex Cp(2)TiPh.
2001 Jun 1
Catalytic asymmetric organozinc additions to carbonyl compounds.
2001 Mar
[The sonochemical-degradation mechanism of toluene in aqueous solution].
2001 May
Nemorosone, the major constituent of floral resins of Clusia rosea.
2001 May
Use of fluorobenzoyl protective groups in synthesis of glycopeptides: beta-elimination of O-linked carbohydrates is suppressed.
2001 May 4
Incorporation of an aldehyde function in oligonucleotides.
2001 May-Jun
Antibodies directed to drug epitopes to investigate the structure of drug-protein photoadducts. Recognition of a common photobound substructure in tiaprofenic acid/ketoprofen cross-photoreactivity.
2001 Nov
On-road measurement of carbonyls in California light-duty vehicle emissions.
2001 Nov 1
Study of glycosylation with N-trichloroacetyl-D-glucosamine derivatives in the syntheses of the spacer-armed pentasaccharides sialyl lacto-N-neotetraose and sialyl lacto-N-tetraose, their fragments, and analogues.
2001 Nov 1
Histidine 90 function in 4-chlorobenzoyl-coenzyme a dehalogenase catalysis.
2001 Nov 13
Identification of sites in the second exomembrane loop and ninth transmembrane helix of the mammalian Na+/H+ exchanger important for drug recognition and cation translocation.
2001 Nov 23
Inhibition of ALDH3A1-catalyzed oxidation by chlorpropamide analogues.
2001 Nov 28
Hydrogen peroxide triggers the formation of a disulfide dimer of muscle acylphosphatase and modifies some functional properties of the enzyme.
2001 Nov 9
Volatile compounds from Salix spp. varieties differing in susceptibility to three willow beetle species.
2001 Oct
Analysis of the S(2) subsite specificities of the recombinant cysteine proteinases CPB of Leishmania mexicana, and cruzain of Trypanosoma cruzi, using fluorescent substrates containing non-natural basic amino acids.
2001 Oct
Contributions of valine-292 in the nicotinamide binding site of liver alcohol dehydrogenase and dynamics to catalysis.
2001 Oct 23
Aldehyde and monocyclic aromatic hydrocarbon mixing ratios at an urban site in Las Vegas, Nevada.
2001 Sep
SPME/GC-MS characterization of volatiles associated with methamphetamine: toward the development of a pseudomethamphetamine training material.
2001 Sep
The relationship between Taxol and (+)-discodermolide: synthetic analogs and modeling studies.
2001 Sep
Quantitative structure-activity studies of insect growth regulators: XVIII. Effects of substituents on the aromatic moiety of dibenzoylhydrazines on larvicidal activity against the Colorado potato beetle Leptinotarsa decemlineata.
2001 Sep
Conversion of amino acids into aroma compounds by cell-free extracts of Lactobacillus helveticus.
2001 Sep
Effects of beta-naphthoflavone on the cytochrome P450 system, and phase II enzymes in gilthead seabream (Sparus aurata).
2001 Sep
Ozone reaction with n-aldehydes (n=4-10), benzaldehyde, ethanol, isopropanol, and n-propanol adsorbed on a dual-bed graphitized carbon-carbon molecular sieve adsorbent cartridge.
2001 Sep 21
Solution structures of the mixed aggregates derived from lithium acetylides and a camphor-derived amino alkoxide.
2001 Sep 21
Synthetic routes to fluorenone, indenopyirdine, 4h-naphtho[2,1-b]pyrans and pyridine derivatives.
2001 Sep-Oct
Substance Class Chemical
Created
by admin
on Wed Jul 05 22:52:45 UTC 2023
Edited
by admin
on Wed Jul 05 22:52:45 UTC 2023
Record UNII
TA269SD04T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZALDEHYDE
FCC   FHFI   HSDB   II   INCI   MART.   MI   USP-RS  
INCI  
Official Name English
FEMA NO. 2127
Code English
BENZALDEHYDE [FCC]
Common Name English
BENZALDEHYDE [FHFI]
Common Name English
FENTANYL IMPURITY E [EP IMPURITY]
Common Name English
AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]
Common Name English
GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]
Common Name English
PHENYLFORMALDEHYDE
Systematic Name English
BENZALDEHYDE [HSDB]
Common Name English
BENZALDEHYDE [MART.]
Common Name English
ARTIFICIAL ALMOND OIL
Common Name English
BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]
Common Name English
Benzaldehyde spirit [WHO-DD]
Common Name English
BENZOIC ALDEHYDE
Common Name English
NSC-7917
Code English
BENZALDEHYDE [USP IMPURITY]
Common Name English
BENZALDEHYDE [MI]
Common Name English
NCI-C56133
Common Name English
BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]
Common Name English
BENZALDEHYDE [II]
Common Name English
TRIBENOSIDE IMPURITY C [EP IMPURITY]
Common Name English
PHENYLMETHANAL
Systematic Name English
HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]
Common Name English
BENZALDEHYDE [USP-RS]
Common Name English
BENZALDEHYDE [VANDF]
Common Name English
BENZENECARBOXALDEHYDE
Systematic Name English
FENTANYL CITRATE IMPURITY E [EP IMPURITY]
Common Name English
BENZOIC ACID ALDEHYDE
Common Name English
BENZYL ALCOHOL IMPURITY A [EP IMPURITY]
Common Name English
BENZALDEHYDE [INCI]
Common Name English
Classification Tree Code System Code
JECFA EVALUATION BENZALDEHYDE
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
EPA PESTICIDE CODE 8601
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
EC SCIENTIFIC COMMITTEE ON CONSUMER SAFETY OPINION SCCS/1459/11
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
DEA NO. 8256
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
Code System Code Type Description
FDA UNII
TA269SD04T
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
ECHA (EC/EINECS)
202-860-4
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
NSC
7917
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
CHEBI
17169
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
SMS_ID
100000129170
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
DAILYMED
TA269SD04T
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
EPA CompTox
DTXSID8039241
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
NCI_THESAURUS
C2591
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
MERCK INDEX
M2330
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY Merck Index
RXCUI
1314334
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY RxNorm
ChEMBL
CHEMBL15972
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
EVMPD
SUB37594
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
PUBCHEM
240
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
RS_ITEM_NUM
1050905
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
CAS
100-52-7
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
HSDB
388
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
NCI_THESAURUS
C45678
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
CONCEPT Industrial Aid
WIKIPEDIA
BENZALDEHYDE
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
MESH
C032175
Created by admin on Wed Jul 05 22:52:46 UTC 2023 , Edited by admin on Wed Jul 05 22:52:46 UTC 2023
PRIMARY
Related Record Type Details
PARENT->PRECURSOR
PARENT -> CONSTITUENT ALWAYS PRESENT
PARENT -> CONSTITUENT ALWAYS PRESENT
PARENT -> CONSTITUENT ALWAYS PRESENT
PARENT->PRECURSOR
Related Record Type Details
PARENT -> IMPURITY
PARENT -> IMPURITY
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
impurity C: not more than twice the area of the corresponding peak in the chromatogram obtained with reference solution (a) (0.5 per cent); if the area of the peak due to impurity C in the chromatogram obtained with the test solution is greater than the area of the corresponding peak in the chromatogram obtained with reference solution (a) (0.25 per cent), dilute the test solution to obtain an area equal to or smaller than the area of the peak in the chromatogram obtained with reference solution (a); calculate the content of impurity C taking into account the dilution factor;
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
0.05% FOR PARENTERAL
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
Related Record Type Details
ACTIVE MOIETY