ContaminantDB: LINALOOL OXIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:23 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006315

Identification

Common Name

LINALOOL OXIDE

Class

Small Molecule

Description

Linalyl oxide is found in citrus. Linalyl oxide is isolated from Citrus paradisi (grapefruit), Thea sinensis (tea) and many other sources. Linalyl oxide is a flavouring ingredient.This is the furanoid form of linalool oxide; there are 4 possible stereo-isomers

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	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
Furan linalool oxide	HMDB
Linalool 3,6-oxide	HMDB
Linalool oxide	HMDB
tetrahydro-2-Methyl-5-(1-hydroxy-1-methylethyl)-2-vinylfuran	HMDB
tetrahydro-alpha,alpha,5-Trimethyl-5-vinylfuran-2-methanol	HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Mass

170.249 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

60047-17-8

IUPAC Name

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

Traditional Name

linalool oxide

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9100000000-721d5756936e1fe18c95	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9100000000-721d5756936e1fe18c95	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0apl-9100000000-8df0b159a570f0b65bd1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-003r-9720000000-d7880141bef77c136d15	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-fd06f861f85ceeb7374a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl9-7900000000-6e140039d1c0b3a27f09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbi-9100000000-374ae141a9cf1649d95d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-b79259e5d9b5eade7756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-1900000000-7c8bf5a1a274d134abd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fsr-9400000000-9c5bb820e778e45b7d36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-efbd93a1a83feefc94df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-3900000000-6b8e798821e4115bf1d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-ace0a44f890d3bb40734	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-8900000000-a536912550058a32831e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7p-9100000000-b3759eefd18d5faed102	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kc6-9000000000-369ce7815f6cf7814da3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0035907

FooDB ID

FDB014692

Phenol Explorer ID

Not Available

KNApSAcK ID

C00010335

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

20938

ChEBI ID

Not Available

PubChem Compound ID

22310

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

LINALOOL OXIDE (CHEM006315)

Structure for CHEM006315: LINALOOL OXIDE