Showing Compound 8,8-Diethoxy-2,6-dimethyl-2-octanol (FDB013069)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:30 UTC

Update date

2018-05-29 01:02:52 UTC

Primary ID

FDB013069

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

8,8-Diethoxy-2,6-dimethyl-2-octanol

Description

8,8-Diethoxy-2,6-dimethyl-2-octanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 8,8-Diethoxy-2,6-dimethyl-2-octanol is a delicate, floral, and green tasting compound. Based on a literature review very few articles have been published on 8,8-Diethoxy-2,6-dimethyl-2-octanol.

CAS Number

7779-94-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1-Diethoxy-3,7-dimethyl-7-octanol	HMDB
7-Hydroxy-3,7-dimethyloctanal diethyl acetal	HMDB
8,8-Diethoxy-2,6-dimethyl-2-octanol, 9ci	HMDB
8,8-Diethoxy-2,6-dimethyloctan-2-ol	HMDB
FEMA 2584	HMDB
Hydroxycitronellal diethyl acetal	HMDB
Octanal, 7-hydroxy-3,7-dimethyl-, diethyl acetal	HMDB
2-Octanol, 8,8-diethoxy-2,6-dimethyl-	biospider
8,8-Diethoxy-2,6-dimethyl-2-octanol, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.09	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	18.53	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	71.61 m³·mol⁻¹	ChemAxon
Polarizability	30.38 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

C14H30O3

IUPAC name

8,8-diethoxy-2,6-dimethyloctan-2-ol

InChI Identifier

InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3

InChI Key

XOJDKWNFMFCXNE-UHFFFAOYSA-N

Isomeric SMILES

CCOC(CC(C)CCCC(C)(C)O)OCC

Average Molecular Weight

246.3862

Monoisotopic Molecular Weight

246.219494826

Classification

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
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	C 68.25%; H 12.27%; O 19.48%	DFC
Melting Point	Not Available
Boiling Point	Bp 260°	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	d 0.92	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, GC-MS Spectrum	splash10-0udi-9400000000-59930f62eb5583d85584	Spectrum
GC-MS	8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, GC-MS Spectrum	splash10-0udi-9400000000-59930f62eb5583d85584	Spectrum
Predicted GC-MS	8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9840000000-f9e449598e43ad280a4f	Spectrum
Predicted GC-MS	8,8-Diethoxy-2,6-dimethyl-2-octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fai-7952000000-0be3bdc218dffbc9b102	Spectrum
Predicted GC-MS	8,8-Diethoxy-2,6-dimethyl-2-octanol, 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-1490000000-6cd32fb4e4ce9875a5c6	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-8930000000-d3fdb4980e23fad5db1b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02di-9800000000-421f842b68c0d631d322	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1290000000-bbc575c3922f8ae5b1d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4960000000-6ad5ed8a07053d8eb73f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-7900000000-88d2fd6d1d16520b0c9b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0190000000-d95fabfbf032db7300e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9560000000-fb363f356df1198e1079	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-3900000000-83849b535ddd7321e4b5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfs-1960000000-e41a24836cbb3ee7e79d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kor-9720000000-e386b5f556a013b8fd0c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9200000000-8df722ae7ed7390088c9	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4576432

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5463911

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34557

CRC / DFC (Dictionary of Food Compounds) ID

DHQ88-J:HOD36-U

EAFUS ID

1733

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

rw1027481

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