Showing Compound 1,1-Dimethoxy-trans-2-hexene (FDB009303)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:31 UTC

Update date

2018-05-28 23:22:24 UTC

Primary ID

FDB009303

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dimethoxy-trans-2-hexene

Description

1,1-Dimethoxy-trans-2-hexene 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-Dimethoxy-trans-2-hexene is an apple and fruity tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxy-trans-2-hexene.

CAS Number

18318-83-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(e)-1,1-Dimethoxyhex-2-ene	HMDB
(E)-1,1-Dimethoxyhex-2-ene	biospider
(e)-2-Hexenal, dimethyl acetal	HMDB
(E)-2-Hexenal, dimethyl acetal	biospider
1,1-Dimethoxy-(2E)-2-hexene	HMDB
1,1-Dimethoxy-(2e)-2-hexene	HMDB
1,1-Dimethoxy-(e)-2-hexene	HMDB
2-Hexenal, dimethyl acetal, (E)-	biospider
2-Hexenal, dimethyl acetal, (e)- (8ci)	HMDB
2-Hexenal, dimethyl acetal, (E)- (8CI)	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.41	ChemAxon
logS	-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	5	ChemAxon
Refractivity	42.83 m³·mol⁻¹	ChemAxon
Polarizability	17.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H16O2

IUPAC name

(2E)-1,1-dimethoxyhex-2-ene

InChI Identifier

InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+

InChI Key

OSVRJMZINDGZFB-VOTSOKGWSA-N

Isomeric SMILES

CCC\C=C\C(OC)OC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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	Not Available
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-Dimethoxy-trans-2-hexene, non-derivatized, GC-MS Spectrum	splash10-0229-9400000000-22c85836a3bc85149cc5	Spectrum
GC-MS	1,1-Dimethoxy-trans-2-hexene, non-derivatized, GC-MS Spectrum	splash10-0229-9400000000-22c85836a3bc85149cc5	Spectrum
Predicted GC-MS	1,1-Dimethoxy-trans-2-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9200000000-4fb784531c38b1726c0e	Spectrum
Predicted GC-MS	1,1-Dimethoxy-trans-2-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,1-Dimethoxy-trans-2-hexene, 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	splash10-0002-2900000000-093bde4765b262b1aa4d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9800000000-45a90e0498595d39c836	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvl-9000000000-f1ba52ae738287ff5b50	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-de3b065a7c4de553ff11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-4a1f79e268b56a1d90cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gj-9200000000-a7d54664bd775c566b0b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-015c-9000000000-9ed00370929a6f1ec2f5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053u-9000000000-224de2bdd0f43ac91ae6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-9000000000-b7abf432d90e3945b1a7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-8f106ce61caf1f0a9988	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01rx-5900000000-6a2e4fc560f06273bc56	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-284eb518489a3d59e917	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4941118

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6436486

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32225

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

954

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

rw1026571

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference