ContaminantDB: TOLUALDEHYDE GLYCERYL ACETAL (MIXED O-, M-, P-)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:03 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007681

Identification

Common Name

TOLUALDEHYDE GLYCERYL ACETAL (MIXED O-, M-, P-)

Class

Small Molecule

Description

A tolualdehyde compound with the methyl substituent at the 4-position.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Tolualdehyde	ChEBI
4-Toluylaldehyde	ChEBI
p-Formyltoluene	ChEBI
p-Methylbenzaldehyde	ChEBI
p-Toluylaldehyde	ChEBI
p-Tolylaldehyde	ChEBI
Para-methylbenzaldehyde	ChEBI
Para-tolualdehyde	ChEBI
Para-toluyl aldehyde	ChEBI
Paratolualdehyde	ChEBI
PTAL	ChEBI
4-Methyl-benzaldehyde	HMDB
P-Tolualdehyde	HMDB
P-Toluic aldehyde	HMDB
4-Methylbenzaldehyde	ChEBI

Chemical Formula

C₈H₈O

Average Molecular Mass

120.149 g/mol

Monoisotopic Mass

120.058 g/mol

CAS Registry Number

977041-69-2

IUPAC Name

4-methylbenzaldehyde

Traditional Name

P-tolualdehyde

SMILES

CC1=CC=C(C=O)C=C1

InChI Identifier

InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

InChI Key

FXLOVSHXALFLKQ-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
Toluene
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tolualdehyde (CHEBI:28617 )
an aryl aldehyde (CPD-8773 )

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	1.47 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.2	ChemAxon
logS	-1.9	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	37.68 m³·mol⁻¹	ChemAxon
Polarizability	13.17 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)	splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01bc-8900000000-cc469f3657d6fab4bdef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01bc-9700000000-ff0e14ae428ad7d54394	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00r6-9500000000-8499fc6c52a970ddef6f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01bc-8900000000-cc469f3657d6fab4bdef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01bc-9700000000-ff0e14ae428ad7d54394	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00r6-9500000000-8499fc6c52a970ddef6f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-7900000000-acfd82b6910ab19dc8d7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-9362f48133f31ddd74ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-d5b9f692b57ef151c9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9100000000-481e99622a759871cc28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-75cec0be2fe89d6590b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-75cec0be2fe89d6590b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9700000000-be1fac9e49413c7699b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-972f865a96261dcb891a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-4f75f82822455b674cbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-88842142b7b5e6c0d939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9100000000-08879aa81833e1021a26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-1b8adc639ba759803e53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9000000000-0ec0de4050c8dfde9564	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01bc-9700000000-1039b386245d6043345a	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	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