Showing Compound 1,1-Dihexyloxyethane (FDB018082)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:29 UTC

Update date

2019-11-26 03:15:41 UTC

Primary ID

FDB018082

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dihexyloxyethane

Description

1,1-Dihexyloxyethane 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-Dihexyloxyethane is a sweet, ethereal, and green tasting compound. 1,1-Dihexyloxyethane has been detected, but not quantified in, fruits. This could make 1,1-dihexyloxyethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1-Dihexyloxyethane.

CAS Number

5405-58-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1'-(Ethylidenebis(oxy))bis-hexane	HMDB
1,1'-[Ethylidenebis(oxy)]bis-hexane	HMDB
1,1'-[Ethylidenebis(oxy)]bis[hexane], 9ci	HMDB
1,1-Di(hexyloxy)ethane	HMDB
Acetaldehyde di-N-hexyl acetal	HMDB
Acetaldehyde dihexyl acetal	HMDB
Acetaldehyde, dihexyl acetal	HMDB
Acetaldehyde, dihexyl acetal (8ci)	HMDB
Ethylidenebis(oxy)dihexane	HMDB
1,1'-[Ethylidenebis(oxy)]bis[hexane], 9CI	db_source
Acetaldehyde di-n-hexyl acetal	biospider
Acetaldehyde, dihexyl acetal (8CI)	biospider
Hexane, 1,1'-(ethylidenebis(oxy))bis-	biospider
Hexane, 1,1'-[ethylidenebis(oxy)]bis-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.84	ChemAxon
logS	-5.2	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	12	ChemAxon
Refractivity	69.86 m³·mol⁻¹	ChemAxon
Polarizability	30.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H30O2

IUPAC name

1-[1-(hexyloxy)ethoxy]hexane

InChI Identifier

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

InChI Key

VSFOOCQEJQKBSO-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC(C)OCCCCCC

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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.99%; H 13.12%; O 13.89%	DFC
Melting Point	Not Available
Boiling Point	Bp2.2 95-100°	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	d204 0.83	DFC
Refractive Index	n20D 1.4223	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,1-Dihexyloxyethane, non-derivatized, GC-MS Spectrum	splash10-002o-9200000000-09f4b144ce6965a79fa2	Spectrum
GC-MS	1,1-Dihexyloxyethane, non-derivatized, GC-MS Spectrum	splash10-002o-9200000000-09f4b144ce6965a79fa2	Spectrum
Predicted GC-MS	1,1-Dihexyloxyethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-8910000000-896e7fecfe8149edac8f	Spectrum
Predicted GC-MS	1,1-Dihexyloxyethane, 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-3390000000-3e73d72f8e8b51a7d426	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9310000000-8f3294bedd65fa49b6a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-9000000000-22bffe2cb547a61ea488	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1590000000-be9a9e49fb4e92449605	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-5930000000-ad2c7cc9bf08c40c1953	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lzd-9200000000-997aaf42200529569500	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0019-9330000000-14757c764d4a4c6b9d91	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-1f9de59654ddd55bb868	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-94b15ebd16060d827651	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-8980000000-a73d23e1fbd48bc8778f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-9300000000-cce1e51d5f1061e407c4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9300000000-a82b5ba72e058c92183d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20210

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

21503

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38678

CRC / DFC (Dictionary of Food Compounds) ID

LFH43-V:LFH43-V

EAFUS ID

Not Available

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

rw1023911

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