Showing Compound Dodecanal dimethyl acetal (FDB009338)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:32 UTC

Update date

2018-05-28 23:22:47 UTC

Primary ID

FDB009338

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dodecanal dimethyl acetal

Description

Dodecanal dimethyl acetal belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Dodecanal dimethyl acetal is a mild, fresh, and green tasting compound. Based on a literature review very few articles have been published on Dodecanal dimethyl acetal.

CAS Number

14620-52-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1-Dimethoxy-dodecane	HMDB
1,1-Dimethoxydodecane	HMDB
Laural dimethyl acetal	HMDB
Lauraldehyde, dimethyl acetal	HMDB
N-Dodecanal dimethyl acetal	HMDB
Dodecane, 1,1-dimethoxy-	biospider
N-dodecanal dimethyl acetal	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	5.06	ALOGPS
logP	5.06	ChemAxon
logS	-5.6	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	12	ChemAxon
Refractivity	69.59 m³·mol⁻¹	ChemAxon
Polarizability	30.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H30O2

IUPAC name

1,1-dimethoxydodecane

InChI Identifier

InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3

InChI Key

AJUWUYJULVYGRA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC(OC)OC

Average Molecular Weight

230.3868

Monoisotopic Molecular Weight

230.224580204

Classification

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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
GC-MS	Dodecanal dimethyl acetal, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-2befc0e83f7324116d00	Spectrum
GC-MS	Dodecanal dimethyl acetal, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-2befc0e83f7324116d00	Spectrum
Predicted GC-MS	Dodecanal dimethyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9500000000-4da0fc5a050f2dd810a3	Spectrum
Predicted GC-MS	Dodecanal dimethyl 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	splash10-001i-0290000000-054385ab045da5c7c98a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-5940000000-7b45bd02974997523a4f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-bb1986a2d4c48bbe3672	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-78ed504e19d087608507	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1590000000-e785bf86f276b1f6e9b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ku2-3900000000-02813c88d8162618b771	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-7690000000-f105fc6b1804ae4bccbe	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9100000000-79699af6a7153769e3e4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-4b3ace530419fe53c9df	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0290000000-6c1840b795252849d78f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0490000000-12c5692e71baad711253	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9420000000-1c1d4489bc05f475d156	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

76281

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

84559

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32246

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1074

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

rw1001691

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
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orchid	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.