Showing Compound 1,1-Dimethoxyoctane (FDB019985)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:43 UTC

Update date

2015-07-21 06:41:16 UTC

Primary ID

FDB019985

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dimethoxyoctane

Description

1,1-Dimethoxyoctane 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-Dimethoxyoctane is a citrus, floral, and green tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxyoctane.

CAS Number

10022-28-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1-Dimethoxy-octane	HMDB
1,1-Dimethoxyoctane, 9ci	HMDB
C-8 Dimethylacetal	HMDB
Caprylaldehyde dimethyl acetal	HMDB
FEMA 2798	HMDB
N-Octanal dimethyl acetal	HMDB
Octaldehyde dimethyl acetal	HMDB
Octanal dimethyl acetal	HMDB, MeSH
1,1-Dimethoxyoctane, 9CI	db_source
N-octanal dimethyl acetal	biospider
Octane, 1,1-dimethoxy-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.02	ALOGPS
logP	3.28	ChemAxon
logS	-3.2	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	8	ChemAxon
Refractivity	51.18 m³·mol⁻¹	ChemAxon
Polarizability	22.04 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

C10H22O2

IUPAC name

1,1-dimethoxyoctane

InChI Identifier

InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3

InChI Key

BZOOCKAFKVYAOZ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(OC)OC

Average Molecular Weight

174.2805

Monoisotopic Molecular Weight

174.161979948

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.92%; H 12.72%; O 18.36%	DFC
Melting Point	Not Available
Boiling Point	Bp20 88-89°	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	n22D 1.4153	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,1-Dimethoxyoctane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-62ad737f155339544622	Spectrum
GC-MS	1,1-Dimethoxyoctane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-62ad737f155339544622	Spectrum
Predicted GC-MS	1,1-Dimethoxyoctane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9200000000-42ac792a1c856f9d7129	Spectrum
Predicted GC-MS	1,1-Dimethoxyoctane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,1-Dimethoxyoctane, 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	splash10-004i-1900000000-48e92a8fba337e7c78e0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-6900000000-40a9462a0e11161b4035	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-eb7c0ebf27e65896905b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-c28e7c78be8a28a27657	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-a3ac3c3b4aa90426b69f	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-8900000000-701e25d7385301da936a	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4m-9400000000-0580c290d6fe0928a910	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abl-9000000000-50e218f0e7e934c5e3d1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-785a230fcdb61d253665	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-c1141cff60e264a5fbe8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-6a1330bd18294e464b7d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9200000000-c27d1978bebcbc46abe9	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55356

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61431

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40267

CRC / DFC (Dictionary of Food Compounds) ID

CWB57-S:MHL78-C

EAFUS ID

2748

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

rw1009151

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
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	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.
leafy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.