Showing Compound 8,8-Dimethoxy-2,6-dimethyl-2-octanol (FDB019931)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:41 UTC

Update date

2015-07-21 06:40:28 UTC

Primary ID

FDB019931

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

8,8-Dimethoxy-2,6-dimethyl-2-octanol

Description

8,8-Dimethoxy-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-Dimethoxy-2,6-dimethyl-2-octanol is a green, lily, and rose acetate tasting compound. Based on a literature review very few articles have been published on 8,8-Dimethoxy-2,6-dimethyl-2-octanol.

CAS Number

141-92-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,1-Dimethoxy-3,7-dimethyl-7-octanol	HMDB
2-Octanol, 8,8-dimethoxy-2,6-dimethyl-	biospider
7-Hydroxy-3,7-dimethyloctanal dimethyl acetal	HMDB
7-Hydroxy-3,7-dimethyloctanal, dimethyl acetal	HMDB
8,8-Dimethoxy-2,6-dimethyl-2-octanol	db_source
8,8-Dimethoxy-2,6-dimethyloctan-2-ol	HMDB
Citronellal hydrate dimethylacetal	HMDB
FEMA 2585	HMDB
Hydroxycitronella dimethyl acetal	HMDB
Hydroxycitronellal dimethyl acetal	HMDB

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.38	ChemAxon
logS	-2.9	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	8	ChemAxon
Refractivity	62.11 m³·mol⁻¹	ChemAxon
Polarizability	26.32 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

C12H26O3

IUPAC name

8,8-dimethoxy-2,6-dimethyloctan-2-ol

InChI Identifier

InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3

InChI Key

QCJVKUULZGKQDG-UHFFFAOYSA-N

Isomeric SMILES

COC(CC(C)CCCC(C)(C)O)OC

Average Molecular Weight

218.333

Monoisotopic Molecular Weight

218.188194698

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:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp12 131°	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 66.01%; H 12.00%; O 21.98%	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	8,8-Dimethoxy-2,6-dimethyl-2-octanol, non-derivatized, GC-MS Spectrum	splash10-004r-9000000000-87bc8d37143242ccee74	Spectrum
GC-MS	8,8-Dimethoxy-2,6-dimethyl-2-octanol, non-derivatized, GC-MS Spectrum	splash10-004r-9000000000-87bc8d37143242ccee74	Spectrum
Predicted GC-MS	8,8-Dimethoxy-2,6-dimethyl-2-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-9610000000-2b5a4ab5f236b1960de0	Spectrum
Predicted GC-MS	8,8-Dimethoxy-2,6-dimethyl-2-octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-003r-8950000000-816050080163a3159a8b	Spectrum
Predicted GC-MS	8,8-Dimethoxy-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	splash10-0udi-0490000000-d2467e06b2d29e422580	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-4930000000-08c4ea7915878711df0b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07fr-9700000000-e0b813996e9cb0cf7a2c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-33a44f8149a37cec677d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1960000000-a73f61dee9a8ff0014f7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7900000000-e21afce9abb4c36b6c39	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0i00-4950000000-b8638bb81d4575775723	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0309-9300000000-4b5d9c3b2bf3f479cb3d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbl-9100000000-0525bb627e06a56f5522	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-19b32a9021727c72faf5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002o-0910000000-947f1fcf5ac48fd749a1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p2-5950000000-5820344847506285b188	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8530

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8863

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40219

CRC / DFC (Dictionary of Food Compounds) ID

DHQ88-J:MGK73-L

EAFUS ID

1734

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

rw1006451

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
green	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.
rose acetate	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.