Showing Compound cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate (FDB009181)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:27 UTC

Update date

2018-05-28 23:21:37 UTC

Primary ID

FDB009181

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate

Description

cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate.

CAS Number

6290-17-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
cis- And trans-ethyl 2,4-dimethyl-1,3-dioxolane-2-acetic acid	Generator
1,3-Dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl ester	HMDB
Acetoacetic acid, ethyl ester, 1,2-propylene ketal	HMDB
Ethyl (2,4-dimethyl-1,3-dioxolan-2-yl)acetate	HMDB
Ethyl 2, 4-dimethyl-1,3-dioxolane-2-acetate	HMDB
Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate	HMDB
Ethyl acetoacetate propylene glycol ketal	HMDB
Ethyl dimethyl dioxolane acetate	HMDB
ethyl (2,4-dimethyl-1,3-dioxolan-2-yl)acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	35 g/L	ALOGPS
logP	0.74	ALOGPS
logP	1.11	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.57 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H16O4

IUPAC name

ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

InChI Identifier

InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3

InChI Key

GSIXJEIRJVOUFB-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)CC1(C)OCC(C)O1

Average Molecular Weight

188.2209

Monoisotopic Molecular Weight

188.104859

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Ketal
Fatty acid ester
Meta-dioxolane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
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	cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ufr-7900000000-63474ed11fc6a85e1451	Spectrum
Predicted GC-MS	cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate, 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	splash10-000i-1900000000-a1aea8d7e3c043dc2694	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4900000000-c5f6870581fd024b2501	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00tg-9100000000-0824cc156e115e291813	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-2900000000-9d8ea61e3f3ba1722560	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kp-4900000000-1d8b7aa9667f46bf2aba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-7900000000-67446b8db35780acf915	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-78a9085629910ce18434	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9800000000-faafb1cc0dd8bcd1892f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9400000000-04f60e8b52959429ed32	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3900000000-74bc938b99186eaf8f96	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0hix-9800000000-8c907ff414e617b4558e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-c856aec7b6f188683f4c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

86088

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

95392

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32200

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

662

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

rw1005421

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
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
licorice	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.