Showing Compound Hexanal dihexyl acetal (FDB009564)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:38 UTC

Update date

2018-05-28 23:24:21 UTC

Primary ID

FDB009564

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexanal dihexyl acetal

Description

Hexanal dihexyl acetal 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. Hexanal dihexyl acetal is a mild, grassy, and green tasting compound. Based on a literature review very few articles have been published on Hexanal dihexyl acetal.

CAS Number

33673-65-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1-Bis(hexyloxy)-hexane	HMDB
1,1-Bis(hexyloxy)hexane	HMDB
Hexane, 1,1-bis(hexyloxy)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.7e-05 g/L	ALOGPS
logP	6.43	ALOGPS
logP	6.81	ChemAxon
logS	-6.8	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	16	ChemAxon
Refractivity	88.13 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H38O2

IUPAC name

1,1-bis(hexyloxy)hexane

InChI Identifier

InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3

InChI Key

JAMIQGJXDPTFJL-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCOC(CCCCC)OCCCCCC

Average Molecular Weight

286.4931

Monoisotopic Molecular Weight

286.28718046

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hexanal dihexyl acetal, non-derivatized, GC-MS Spectrum	splash10-000f-9100000000-73516d92d4f0236c340f	Spectrum
GC-MS	Hexanal dihexyl acetal, non-derivatized, GC-MS Spectrum	splash10-000f-9100000000-73516d92d4f0236c340f	Spectrum
Predicted GC-MS	Hexanal dihexyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-8980000000-6290a4bac34e955d8269	Spectrum
Predicted GC-MS	Hexanal dihexyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexanal dihexyl acetal, 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	splash10-000i-3290000000-46d982dc2b90e6054bab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9410000000-369469cbadf619046276	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-9010000000-ebcaec9c896b56832a08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1290000000-50399da77348bc3ed673	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-5890000000-e3271370478dee21e381	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fsj-8910000000-44deb184b2a986819179	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0290000000-9a235d9bb960d93025f9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-2890000000-e7ee18ad683b29716ec5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fba-3900000000-28a7a163e84ddf394da9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9420000000-3e5d6e1408f12e6d6728	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9200000000-d2bdf7d00dec036de965	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-9600000000-fe4d58c1fe3470ad8781	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

105939

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

118530

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32316

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1621

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

rw1586941

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