ContaminantDB: 2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:38:30 UTC

Update Date

2016-11-09 01:21:03 UTC

Accession Number

CHEM034070

Identification

Common Name

2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan

Class

Small Molecule

Description

2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan is found in herbs and spices. 2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan is isolated from dry rhizomes of ginger Zingiber officinale.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[2-(5-Hexyl-2-furanyl)ethyl]-2-methoxyphenol, 9ci	HMDB

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Mass

302.408 g/mol

Monoisotopic Mass

302.188 g/mol

CAS Registry Number

143114-91-4

IUPAC Name

4-[2-(5-hexylfuran-2-yl)ethyl]-2-methoxyphenol

Traditional Name

4-[2-(5-hexylfuran-2-yl)ethyl]-2-methoxyphenol

SMILES

CCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

InChI Identifier

InChI=1S/C19H26O3/c1-3-4-5-6-7-16-11-12-17(22-16)10-8-15-9-13-18(20)19(14-15)21-2/h9,11-14,20H,3-8,10H2,1-2H3

InChI Key

WZHSIDQBPQYZNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.0062 g/L	ALOGPS
logP	5.86	ALOGPS
logP	5.45	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.46 m³·mol⁻¹	ChemAxon
Polarizability	36.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-05nr-9750000000-9b7686addc06f55f10e8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-7209000000-31d1e6e59f57b2387ea0	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	splash10-0udi-0119000000-7ed6a0508b309700db86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v4r-7943000000-19edc0d899b018827efe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059f-9520000000-3ecb34ea8de146731859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-92c0fd8b5e2f56e09e25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-1689000000-1f0fa711aba5de0a6897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03du-4940000000-2d5b4a9d4464012ee16d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-4360bacaf95498925fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-0918000000-8a9b96ded4b652be3198	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00el-4950000000-db77a7c7b6273c20d5b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0409000000-1073af8266e7536c8b03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-3973000000-79cf8661b9e583c5aab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-062i-6900000000-e1becf4f8b15bff64a87	Spectrum