Showing Compound trans-Epoxydihydrolinalool (FDB006705)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:16 UTC

Update date

2019-11-26 03:01:15 UTC

Primary ID

FDB006705

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

trans-Epoxydihydrolinalool

Description

Linalool 3,6-oxide is a member of the class of compounds known as tetrahydrofurans. Tetrahydrofurans are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Linalool 3,6-oxide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Linalool 3,6-oxide is an alcohol, camphor, and fenchyl tasting compound and can be found in a number of food items such as roselle, fig, citrus, and ginger, which makes linalool 3,6-oxide a potential biomarker for the consumption of these food products. Linalool 3,6-oxide can be found primarily in urine.

CAS Number

11063-78-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2,6-Dimethyl-3,6-oxido-7-octen-2-ol	HMDB
2-(5-Methyl-5-vinyltetrahydro-2-furanyl)-2-propanol	HMDB
2-(tetrahydro-5-Methyl-5-vinyl-2-furyl)propan-2-ol	HMDB
2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuran	HMDB
2-Methyl-2-vinyl-5-(2-hydroxy-2-propyl)tetrahydrofuran	HMDB
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuran	HMDB
5-ethenyltetrahydro-a,a,5-Trimethyl-2-furanmethanol, 9ci	HMDB
5-ethenyltetrahydro-alpha,alpha,5-Trimethyl-2-furanmethanol	HMDB
alpha,alpha,5-Trimethyl-5-vinyltetrahydrofurfuryl alcohol	HMDB
FEMA 3746	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.5 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.04 m³·mol⁻¹	ChemAxon
Polarizability	19.52 Å³	ChemAxon
Number of Rings	1	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

C10H18O2

IUPAC name

2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3

InChI Key

BRHDDEIRQPDPMG-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(O)C1CCC(C)(O1)C=C

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

Classification

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Tertiary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

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	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	trans-Epoxydihydrolinalool, non-derivatized, GC-MS Spectrum	splash10-052f-9100000000-721d5756936e1fe18c95	Spectrum
GC-MS	trans-Epoxydihydrolinalool, non-derivatized, GC-MS Spectrum	splash10-052f-9100000000-721d5756936e1fe18c95	Spectrum
Predicted GC-MS	trans-Epoxydihydrolinalool, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0apl-9100000000-8df0b159a570f0b65bd1	Spectrum
Predicted GC-MS	trans-Epoxydihydrolinalool, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-003r-9720000000-d7880141bef77c136d15	Spectrum
Predicted GC-MS	trans-Epoxydihydrolinalool, 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	splash10-00di-1900000000-fd06f861f85ceeb7374a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl9-7900000000-6e140039d1c0b3a27f09	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbi-9100000000-374ae141a9cf1649d95d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-b79259e5d9b5eade7756	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-1900000000-7c8bf5a1a274d134abd6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fsr-9400000000-9c5bb820e778e45b7d36	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-3900000000-6b8e798821e4115bf1d0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-ace0a44f890d3bb40734	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-8900000000-a536912550058a32831e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7p-9100000000-b3759eefd18d5faed102	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kc6-9000000000-369ce7815f6cf7814da3	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

TRANS-EPOXYDIHYDROLINALOOL

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound trans-Epoxydihydrolinalool (FDB006705)

Structure for FDB006705 (trans-Epoxydihydrolinalool)