ContaminantDB: BENZALDEHYDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:08 UTC

Update Date

2016-10-28 10:01:28 UTC

Accession Number

CHEM004813

Identification

Common Name

BENZALDEHYDE

Class

Small Molecule

Description

An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes.

Contaminant Sources

DEA Chemicals
Disinfection Byproducts
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

106.122 g/mol

Monoisotopic Mass

106.042 g/mol

CAS Registry Number

100-52-7

IUPAC Name

benzaldehyde

Traditional Name

benzaldehyde

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.44 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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