ContaminantDB: FARNESAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:41 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005724

Identification

Common Name

FARNESAL

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-trans,6-trans)-3,7,11-Trimethyldodeca-2,6,10-trienal	ChEBI
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal	ChEBI
(2E,6E)-Farnesal	ChEBI
(e,e)-3,7,11-Trimethyl-2,6,10-dodecatrienal	ChEBI
e,e-Farnesal	ChEBI
Farnesal	ChEBI
trans,trans-2,6-Farnesal	ChEBI
trans,trans-Farnesal	ChEBI
trans-Farnesal	ChEBI
2-trans,6-trans-Farnesal	ChEBI

Chemical Formula

C₁₅H₂₄O

Average Molecular Mass

220.356 g/mol

Monoisotopic Mass

220.183 g/mol

CAS Registry Number

19317-11-4

IUPAC Name

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

Traditional Name

E,E-farnesal

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O

InChI Identifier

InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

InChI Key

YHRUHBBTQZKMEX-YFVJMOTDSA-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
Medium-chain aldehyde
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

farnesal (CHEBI:15894 )
Acyclic farnesane sesquiterpenoids (C03461 )
Farnesenes (C03461 )
Acyclic farnesane sesquiterpenoids (LMPR0103010012 )

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	0.033 g/L	ALOGPS
logP	5.56	ALOGPS
logP	4.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.93 m³·mol⁻¹	ChemAxon
Polarizability	28.24 Å³	ChemAxon
Number of Rings	0	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-8910000000-6fceeb69758d37e309bb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-00di-0390000000-657f36e374ebb8808c27	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-00di-2890000000-0a4f6e8585575dafa170	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-0229-4950000000-acdd7ffcb4da68105158	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-082a-5930000000-088e02c561f9f53fe069	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-06dj-6910000000-91730b247cc035789721	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-066r-9800000000-8cf27cc5267f4a6dccf7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-066r-9400000000-5e04261f084a43d23514	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, positive	splash10-066r-9300000000-f67fbf94ceed5805fbe1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, positive	splash10-066u-9200000000-293d7522c83886695e8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 25V, positive	splash10-0ar3-9200000000-8de0a5fa9189611331e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, positive	splash10-05r3-9200000000-7e87afdfd792674d8743	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0w2a-1940000000-2be454cf4cc48f729962	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0aor-0900000000-fb6da0f873a8f2e26141	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-05fu-4900000000-8ed2edbc1c823be73a31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0006-9100000000-044eb012cbedaa252902	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0a4i-2900000000-99939a6cb8c8c0fb61c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-004i-9000000000-316664545979ac5fe84e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-0002-1900000000-752a111bf98f3c3e77bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, positive	splash10-014i-0900000000-8d5a34c76bb03428a691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1790000000-d6fa26be28ef2eaf429d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0600-6920000000-98f532df8055b5d69615	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9200000000-1d5460348e4d5315c078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-ae58f757cade812b6100	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0290000000-f1633db79a7dcddca9c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ffx-5920000000-d8b1e1fb795bd6d4f461	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum