Showing Compound 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI (FDB016160)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:16 UTC

Update date

2015-07-20 23:26:17 UTC

Primary ID

FDB016160

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI

Description

4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 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-(1-phenylethyl)-1,3-dioxolane, 9CI is a chicken coop, green, and mushroom tasting compound. Based on a literature review very few articles have been published on 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI.

CAS Number

67634-23-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(alpha-Methylbenzyl)-4-methyl-1,3-dioxolane	HMDB
2-Phenylpropanal propylene glycol acetal	HMDB
2-Phenylpropionaldehyde propylene glycol acetal	HMDB
4-Methyl-2-(1-phenylethyl)-1,3-dioxolan	HMDB
4-Methyl-2-(alpha-methylbenzyl)-1,3-dioxolane	HMDB
Hydratropaldehyde propyleneglycol acetal	HMDB
Hydratropic aldehyde propylene glycol acetal	HMDB
1,3-Dioxolane, 4-methyl-2-(1-phenylethyl)-	biospider
2-phenylpropanal Propylene Glycol Acetal	biospider
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.91	ChemAxon
logS	-3	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	2	ChemAxon
Refractivity	55.14 m³·mol⁻¹	ChemAxon
Polarizability	22.05 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

Chemical Formula

C12H16O2

IUPAC name

4-methyl-2-(1-phenylethyl)-1,3-dioxolane

InChI Identifier

InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

InChI Key

KHLVXMUGPANNQD-UHFFFAOYSA-N

Isomeric SMILES

CC(C1OCC(C)O1)C1=CC=CC=C1

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

Classification

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

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.97%; H 8.39%; O 16.64%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-9600000000-c9292b68822a1fcf713e	Spectrum
Predicted GC-MS	4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-d5234297e2403e858323	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-ad314043f7ad14874726	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-8900000000-a85e32f3f946aeb8206e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-a618d6a3bb0ed5d37868	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-5900000000-1e6ca2189d6df182557c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-7900000000-8dc5391b968113167969	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-4900000000-70206979b3711441b117	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-772b91bce8663ccc2701	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-9800000000-d4af93cee58ef8ff8f62	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-7ee4f63ad5ed20a0e194	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-7900000000-eebb9aa640208e00761c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-bfc15767c14e7957dc4e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

206611

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

236687

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37165

CRC / DFC (Dictionary of Food Compounds) ID

KOO47-I:KOO47-I

EAFUS ID

1715

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

rw1020811

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chicken coop	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
new mown hay	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.