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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:24:13 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037160

Secondary Accession Numbers

HMDB37160

Metabolite Identification

Common Name

4-Methyl-2-phenyl-1,3-dioxolane

Description

4-Methyl-2-phenyl-1,3-dioxolane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 4-Methyl-2-phenyl-1,3-dioxolane is a sweet, bitter, and naphthalic tasting compound. 4-Methyl-2-phenyl-1,3-dioxolane has been detected, but not quantified in, alcoholic beverages. This could make 4-methyl-2-phenyl-1,3-dioxolane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-2-phenyl-1,3-dioxolane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -1.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.906   1.905   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.890   3.370   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   11                                                       
CONECT    8    1    7   12                                                  
CONECT    9    5    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    7   10                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methyl-2-phenyl-m-dioxolane	HMDB
Benzaldehyde propylene glycol acetal	HMDB
FEMA 2130	HMDB

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Weight

164.2011

Monoisotopic Molecular Weight

164.083729628

IUPAC Name

4-methyl-2-phenyl-1,3-dioxolane

Traditional Name

4-methyl-2-phenyl-1,3-dioxolane

CAS Registry Number

2568-25-4

SMILES

CC1COC(O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

InChI Key

CDIKGISJRLTLRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.09 g/L	ALOGPS
logP	1.57	ALOGPS
logP	2.37	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-4.1	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	1	ChemAxon
Refractivity	45.86 m³·mol⁻¹	ChemAxon
Polarizability	18.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.275	31661259
DarkChem	[M-H]-	133.47	31661259
DeepCCS	[M+H]+	137.548	30932474
DeepCCS	[M-H]-	133.719	30932474
DeepCCS	[M-2H]-	171.263	30932474
DeepCCS	[M+Na]+	146.801	30932474
AllCCS	[M+H]+	135.7	32859911
AllCCS	[M+H-H2O]+	131.1	32859911
AllCCS	[M+NH4]+	140.0	32859911
AllCCS	[M+Na]+	141.3	32859911
AllCCS	[M-H]-	137.4	32859911
AllCCS	[M+Na-2H]-	138.1	32859911
AllCCS	[M+HCOO]-	139.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-phenyl-1,3-dioxolane	CC1COC(O1)C1=CC=CC=C1	1788.2	Standard polar	33892256
4-Methyl-2-phenyl-1,3-dioxolane	CC1COC(O1)C1=CC=CC=C1	1256.3	Standard non polar	33892256
4-Methyl-2-phenyl-1,3-dioxolane	CC1COC(O1)C1=CC=CC=C1	1257.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9500000000-52b2ae8ae63044cb481f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 10V, Positive-QTOF	splash10-014i-1900000000-0387743873ac3f825f1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 20V, Positive-QTOF	splash10-014i-2900000000-92181a1cdd639fe3a134	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 40V, Positive-QTOF	splash10-0006-9000000000-8b9092460d87e89c9ead	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 10V, Negative-QTOF	splash10-03di-0900000000-68e19043c71a491bea00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 20V, Negative-QTOF	splash10-03di-7900000000-594e7979747ed2bceca2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 40V, Negative-QTOF	splash10-0a59-6900000000-fe332cf591feb2781ac7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 10V, Positive-QTOF	splash10-016r-6900000000-2540e69f11824647e6a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 20V, Positive-QTOF	splash10-054o-9600000000-bc8c5339b2ba9a883bbd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 40V, Positive-QTOF	splash10-0006-9200000000-cd0a7982009b24c24b64	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 10V, Negative-QTOF	splash10-03di-2900000000-f529f7a6004d6dc4dfb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 20V, Negative-QTOF	splash10-0a6u-9300000000-93f1feae3be9f189dd8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-phenyl-1,3-dioxolane 40V, Negative-QTOF	splash10-004i-9000000000-8ef6c77f24fb56f42fb3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016155

KNApSAcK ID

Not Available

Chemspider ID

518024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

595928

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4-Methyl-2-phenyl-1,3-dioxolane (HMDB0037160)

MOL for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

3D MOL for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

3D SDF for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

3D-SDF for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

PDB for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

3D PDB for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

SMILES for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

INCHI for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

Structure for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

3D Structure for HMDB0037160 (4-Methyl-2-phenyl-1,3-dioxolane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra