Showing Compound 1,1-Dimethoxydecane (FDB016329)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:22 UTC

Update date

2019-11-26 03:13:03 UTC

Primary ID

FDB016329

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dimethoxydecane

Description

1,1-Dimethoxydecane 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. 1,1-Dimethoxydecane is a citrus, green, and herbal tasting compound. 1,1-Dimethoxydecane has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 1,1-dimethoxydecane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Dimethoxydecane.

CAS Number

7779-41-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,1-Dimethoxy-decane	HMDB
1,1-Dimethoxydecane	db_source
10,10-Dimethoxydecane	HMDB
Aldehyde C-10 dimethylacetal	HMDB
Capraldehyde dimethyl acetal	HMDB
Decanal dimethyl acetal	HMDB
Decanal, dimethyl acetal	HMDB
Decanal, dimethyl acetal (8ci)	HMDB
Decanal, dimethyl acetal (8CI)	biospider
Decanal, dimethylacetal	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0079 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.17	ChemAxon
logS	-4.4	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	10	ChemAxon
Refractivity	60.38 m³·mol⁻¹	ChemAxon
Polarizability	26.24 Å³	ChemAxon
Number of Rings	0	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

C12H26O2

IUPAC name

1,1-dimethoxydecane

InChI Identifier

InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3

InChI Key

NCRNCSZWOOYBQF-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCC(OC)OC

Average Molecular Weight

202.3336

Monoisotopic Molecular Weight

202.193280076

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:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 218°	DFC
Charge	Not Available
Density	d15.5 0.83	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.23%; H 12.95%; O 15.81%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,1-Dimethoxydecane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-362896b800f5af033836	Spectrum
GC-MS	1,1-Dimethoxydecane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-362896b800f5af033836	Spectrum
Predicted GC-MS	1,1-Dimethoxydecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9400000000-d3bf755b3747bbdcd8cd	Spectrum
Predicted GC-MS	1,1-Dimethoxydecane, 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	splash10-0udi-0390000000-b1f688443f9328982dca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5950000000-43a22574c8ed19ec34df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-5eeb78af1a47fc0b1043	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-eb92df4c9de2815b69f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1690000000-ac939bcc2e102c935e39	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap0-5900000000-be6f0485f0d8e4062bc1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zmi-9330000000-4acf8f634e781ea6f369	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-0e333fa46beb434d802c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-1d28953c3f631fabb910	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-afc588f42f8c40adcac3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0970000000-16bddaaadafed56f380c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-9500000000-0495c6a0893de4044953	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

22921

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24513

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37310

CRC / DFC (Dictionary of Food Compounds) ID

HKR57-R:KQO84-F

EAFUS ID

832

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

rw1018261

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

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Food	Content Range	Average	Reference

Blackberry	Expected but not quantified	Not Available	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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