ContaminantDB: D-Linalool

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:55:29 UTC

Update Date

2016-11-09 01:17:35 UTC

Accession Number

CHEM022826

Identification

Common Name

D-Linalool

Class

Small Molecule

Description

The (S)-enantiomer of linalool.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(+)-Linalool	ChEBI
(3S)-3,7-Dimethyl-1,6-octadien-3-ol	ChEBI
(3S)-Linalool	ChEBI
(S)-(+)-Linalool	ChEBI
(S)-3,7-Dimethyl-1,6-octadien-3-ol	ChEBI
(S)-Linalol	ChEBI
(-)-3,7-Dimethyl-1,6-octadien-3-ol	HMDB
(-)-Linalool	HMDB
(-)-R-Linalool	HMDB
(3R)-3,7-Dimethyl-1,6-octadien-3-ol	HMDB
(3R)-3,7-Dimethylocta-1,6-dien-3-ol	HMDB
(3R)-Linalool	HMDB
(R)-(-)-3,7-Dimethyl-1,6-octadien-3-ol	HMDB
(R)-(-)-Linalool	HMDB
(R)-Linalol	HMDB
(R)-Linalool	HMDB
L-Linalool	HMDB
Licareol	HMDB

Chemical Formula

C₁₀H₁₈O

Average Molecular Mass

154.249 g/mol

Monoisotopic Mass

154.136 g/mol

CAS Registry Number

126-90-9

IUPAC Name

(3S)-3,7-dimethylocta-1,6-dien-3-ol

Traditional Name

(+)-linalool

SMILES

CC(C)=CCC[C@](C)(O)C=C

InChI Identifier

InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1

InChI Key

CDOSHBSSFJOMGT-SNVBAGLBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

linalool (CHEBI:98 )
Acyclic monoterpenoids (C11389 )
Linear monoterpenes (C11389 )

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	0.48 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.65	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	18.46	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.21 m³·mol⁻¹	ChemAxon
Polarizability	18.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9100000000-ddd4389422ee0f3334df	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9810000000-fc748fa570a2ba218685	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-052r-1900000000-8ca412f7f764aeb65060	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-4900000000-656054d8175600557e75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-053r-0900000000-7fca9e4a66d81b435569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-1900000000-b8dd7418c39ef6db8f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nr-9600000000-9d3208f5b352b9b9781c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-4bc6e60fbc702ce661a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-0405dd8fcdc66cf24c7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-db461e62c034d983da23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lei-9500000000-a32dadbfc03fff9b63f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-221d2be472b40f055cb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-d123b20dd29666c80809	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-106r-9200000000-92641be024615f4e8078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9100000000-b50c7739963b598d98b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-9000000000-9aee9265aa23930829f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-069r-9000000000-478f8a25d9f85574e0ac	Spectrum