Showing Compound 1,1-Dimethoxyheptane (FDB020165)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:50 UTC

Update date

2019-11-26 03:18:35 UTC

Primary ID

FDB020165

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dimethoxyheptane

Description

1,1-Dimethoxyheptane 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-Dimethoxyheptane is a fruity, green, and orange tasting compound. 1,1-Dimethoxyheptane has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 1,1-dimethoxyheptane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1-Dimethoxyheptane.

CAS Number

10032-05-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,1-Dimethoxy-heptane	HMDB
1,1-Dimethoxyheptane	db_source
Aldehyde C-7 dimethyl acetal	HMDB
Enanthal dimethyl acetal	HMDB
FEMA 2541	HMDB
Heptaldehyde dimethyl acetal	HMDB
Heptanal dimethyl acetal	HMDB
Heptanal, dimethyl acetal	HMDB
Heptane, 1,1-dimethoxy-	biospider
N-Heptanal dimethyl acetal	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.83	ChemAxon
logS	-2.6	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	7	ChemAxon
Refractivity	46.58 m³·mol⁻¹	ChemAxon
Polarizability	20.22 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

C9H20O2

IUPAC name

1,1-dimethoxyheptane

InChI Identifier

InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

InChI Key

BBMCNYFBAIUERL-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCC(OC)OC

Average Molecular Weight

160.2539

Monoisotopic Molecular Weight

160.146329884

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	Bp17 75°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 67.45%; H 12.58%; O 19.97%	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-Dimethoxyheptane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-7e9df771ae8c3f98881f	Spectrum
GC-MS	1,1-Dimethoxyheptane, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-7e9df771ae8c3f98881f	Spectrum
Predicted GC-MS	1,1-Dimethoxyheptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9200000000-1ecf2457c8a38060439a	Spectrum
Predicted GC-MS	1,1-Dimethoxyheptane, 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-1900000000-e74b1ef2ea23a7f382ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-99ed087b3190b4352b57	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-16e21961f825528cab40	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-11fc844a542bf1f43308	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-f01c6ea94a09da4ec702	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tb-9400000000-f672839f29643d1417c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0553-9200000000-95d0f40f9724ef60c39a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-e0db9e322d626aa9ae5c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6b098d48eb9c60624c5c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-1900000000-6d6cf5480349265b9432	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a7i-4900000000-7e743869fd9020c11b1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adi-9300000000-ed94ea6d270210a513fa	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55376

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61453

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40432

CRC / DFC (Dictionary of Food Compounds) ID

DBL19-A:MLM12-L

EAFUS ID

1571

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

rw1032791

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

Processing...

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