ContaminantDB: FARNESENE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:42 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005725

Identification

Common Name

FARNESENE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(3E,6E)-alpha-Farnesene	ChEBI
(3E,6E)-a-Farnesene	Generator
(3E,6E)-Α-farnesene	Generator
a-Farnesene	Generator
Α-farnesene	Generator
(E,E)-Farnesene	HMDB
trans-Farnesene	HMDB
3,7,11-Trimethyl-(E,E)-1,3,6,10-dodecatetraene	HMDB
alpha-trans,trans-Farnesene	HMDB
trans,trans-alpha-Farnesene	HMDB
alpha-Farnesene	MeSH
(3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene	HMDB
(E,E)-alpha-Farnesene	HMDB
(E,E)-α-Farnesene	HMDB
3,7,11-Trimethyl-1,3,6,10-dodecatetraene	HMDB
Farnesene	HMDB
trans,trans-α-Farnesene	HMDB
trans-2,6,10-Trimethyl-2,6,9,11-dodecatetraene	HMDB
trans-3,7,11-Trimethyl-1,3,6,10-dodecatetraene	HMDB
trans-alpha-Farnesene	HMDB
trans-α-Farnesene	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Mass

204.351 g/mol

Monoisotopic Mass

204.188 g/mol

CAS Registry Number

502-61-4

IUPAC Name

(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene

Traditional Name

farnesene

SMILES

CC(C)=CCC\C(C)=C\C\C=C(/C)C=C

InChI Identifier

InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+

InChI Key

CXENHBSYCFFKJS-VDQVFBMKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Alkatetraene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-farnesene (CHEBI:10280 )
Farnesenes (C09665 )

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	0.0052 g/L	ALOGPS
logP	5.7	ALOGPS
logP	5.14	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.25 m³·mol⁻¹	ChemAxon
Polarizability	26.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-0673-9800000000-2417bd57042b291e594e	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3690000000-313b913d532cd4decec1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pw9-9710000000-078e5a8d7e85822b7c0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9100000000-3d3f85f913cafb612d5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-6d4cdcd69849df029e45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0190000000-e363a25bab51e774a592	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kg9-4900000000-b4cda282a594b52f2539	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-fa0c676eabe0c49e322b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0390000000-0d353a60a5a97cd9c1a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-4900000000-9f5bab6c0c653c72230e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-060s-7910000000-05be940f3488abb12fe8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7l-9300000000-a54209dd2c1271d1d7d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ru-9000000000-a7b8e3b259690a16a441	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9300000000-3317cba9629f9379052f	Spectrum