ContaminantDB: BENZALDEHYDE DIMETHYL ACETAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:09 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004814

Identification

Common Name

BENZALDEHYDE DIMETHYL ACETAL

Class

Small Molecule

Description

(Dimethoxymethyl)benzene is found in green vegetables. (Dimethoxymethyl)benzene is a constituent of rhubarb and potato. (Dimethoxymethyl)benzene is used in perfumery and food flavouring.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Dimethoxymethyl)-benzene	HMDB
alpha,alpha-Dimethoxy-toluene	HMDB
alpha,alpha-Dimethoxytoluene	HMDB, MeSH
Benzaldehyde dimethyl acetal	HMDB
Benzaldehyde dimethylacetal	HMDB
Benzaldehyde, dimethyl acetal	HMDB
Dimethoxy-methyl-benzene	HMDB
Dimethoxymethylbenzene	HMDB
Dimethoxyphenylmethane	HMDB
FEMA 2128	HMDB

Chemical Formula

C₉H₁₂O₂

Average Molecular Mass

152.190 g/mol

Monoisotopic Mass

152.084 g/mol

CAS Registry Number

1125-88-8

IUPAC Name

(dimethoxymethyl)benzene

Traditional Name

α,α-dimethoxytoluene

SMILES

COC(OC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3

InChI Key

HEVMDQBCAHEHDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.15 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.13	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.41 m³·mol⁻¹	ChemAxon
Polarizability	16.86 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)	splash10-05i0-6900000000-55139b3f0df693da0a3f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-7900000000-8b224c0b098080453d7d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9800000000-d382827cc5fa8b6398b4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05i0-6900000000-55139b3f0df693da0a3f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-7900000000-8b224c0b098080453d7d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9800000000-d382827cc5fa8b6398b4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6900000000-20bb07a831904900df67	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	splash10-0udi-0900000000-1eb93cad6a95dd9ea80e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-87b58c614f9c2ef064d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukc-9400000000-142d834286b3645541f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-255fce69934cea606b8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-a0b9d41b4329bb69031f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uy0-5900000000-6f622f6c14a286d73471	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-5900000000-eb171ed4762a4a7b5f59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-0005e3760e27b3fdb128	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-799792ea8356c9eecec3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-50cc0c1f5ea6169a9182	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5e129c3f21a6ef88372b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6640816efab775880109	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-6900000000-d29b512e0fc54340793b	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0041326

FooDB ID

FDB021246

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

56163

ChEBI ID

Not Available

PubChem Compound ID

62375

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Komori T, Miyahara S, Yamamoto M, Matsumoto T, Zhang K, Nakagawa M, Nomura S, Motomura E, Shiroyama T, Okazaki Y: Effects of odorants on the hypothalamic-pituitary-adrenal axis and interleukin-6 (IL-6) and IL-6 receptor mRNA expression in rat hypothalamus after restraint stress. Chem Senses. 2003 Nov;28(9):767-71.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

BENZALDEHYDE DIMETHYL ACETAL (CHEM004814)

Structure for CHEM004814: BENZALDEHYDE DIMETHYL ACETAL