Showing Compound Tolualdehyde glyceryl acetal (FDB019301)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:16 UTC

Update date

2017-04-03 04:52:40 UTC

Primary ID

FDB019301

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tolualdehyde glyceryl acetal

Description

Tolualdehyde glyceryl acetal belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Tolualdehyde glyceryl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

56-40-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
logP	1.84	ChemAxon
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.44 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C66H84O18

IUPAC name

2-(2-methylphenyl)-1,3-dioxan-5-ol; 2-(3-methylphenyl)-1,3-dioxan-5-ol; 2-(4-methylphenyl)-1,3-dioxan-5-ol; [2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(3-methylphenyl)-1,3-dioxolan-4-yl]methanol; [2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol

InChI Identifier

InChI=1S/6C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11;1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;1-8-3-2-4-9(5-8)11-13-6-10(12)7-14-11;1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11;1-8-4-2-3-5-10(8)11-13-6-9(12)7-14-11;1-8-4-2-3-5-10(8)11-13-7-9(6-12)14-11/h4*2-5,10-12H,6-7H2,1H3;2*2-5,9,11-12H,6-7H2,1H3

InChI Key

BMZXTVAOESSPPI-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=C(C=C1)C1OCC(CO)O1.CC1=CC=C(C=C1)C1OCC(O)CO1.CC1=CC(=CC=C1)C1OCC(CO)O1.CC1=CC(=CC=C1)C1OCC(O)CO1.CC1=CC=CC=C1C1OCC(CO)O1.CC1=CC=CC=C1C1OCC(O)CO1

Average Molecular Weight

1165.3624

Monoisotopic Molecular Weight

1164.565765884

Classification

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Meta-dioxane
Meta-dioxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 292°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 68.02%; H 7.26%; O 24.71%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-e519e9a0146194e57270	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-e519e9a0146194e57270	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-e519e9a0146194e57270	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-b12148372ed11fdc9399	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-b12148372ed11fdc9399	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-b12148372ed11fdc9399	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

3033606

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39672

CRC / DFC (Dictionary of Food Compounds) ID

LWO14-L:LWO14-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Tolualdehyde glyceryl acetal (FDB019301)

Structure for FDB019301 (Tolualdehyde glyceryl acetal)