Showing Compound Citral propylene glycol acetal (FDB016305)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:21 UTC

Update date

2015-07-20 23:28:28 UTC

Primary ID

FDB016305

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Citral propylene glycol acetal

Description

Citral propylene glycol acetal belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Citral propylene glycol acetal is a sweet, citrus, and lemon tasting compound. Based on a literature review very few articles have been published on Citral propylene glycol acetal.

CAS Number

10444-50-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(2,6-Dimethyl-1,5-heptadienyl)-4-methyl-1,3-dioxolane	HMDB
2-(2,6-Dimethyl-1,5-heptadienyl-4-methyl-1,3-dioxolane	HMDB
2-(2,6-Dimethylhepta-1,5-dienyl)-4-methyl-1,3-dioxolane	HMDB
Citral propyleneglycol acetal	HMDB
Citral, 1,2-propylene glycol acetal	HMDB
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl-4-methyl-	biospider
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)-4-methyl-	biospider
Citral propylene glycol acetal	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.67	ChemAxon
logS	-3	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	4	ChemAxon
Refractivity	64.16 m³·mol⁻¹	ChemAxon
Polarizability	25.74 Å³	ChemAxon
Number of Rings	1	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

C13H22O2

IUPAC name

2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxolane

InChI Identifier

InChI=1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+

InChI Key

DWZRENGNFQNWQZ-DHZHZOJOSA-N

Isomeric SMILES

CC1COC(O1)\C=C(/C)CCC=C(C)C

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

Classification

Description

Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

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	Bp0.5 82°	DFC
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	Citral propylene glycol acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05oy-9600000000-bd1799126ba195ec66cf	Spectrum
Predicted GC-MS	Citral propylene glycol acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Citral propylene glycol acetal, 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	splash10-03di-2970000000-10aaf2c60c59dd3f6a67	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0cdi-4910000000-fa12956387416e882f88	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9200000000-d938b63f43ec9dbd4e74	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-c0b1c2cef3dc0ef5ccf8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9870000000-aa839686fbd640c73f4a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0mbi-3900000000-6faa264b513629df0acc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0590000000-7d5fe92d644559701ca5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-2920000000-e7f08caa23aaca2c7d63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9800000000-7b1f7ce479fd181918f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-7960000000-3bde298e6c9458cd4ebd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05o3-9200000000-5660a891a3cd64134187	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-90570bd5da089952d7f3	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4495577

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5338463

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37286

CRC / DFC (Dictionary of Food Compounds) ID

KQL93-S:KQL93-S

EAFUS ID

690

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

rw1015621

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
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.