ContaminantDB: (4-Hydroxy-3-methoxyphenyl)ethanol

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:16:15 UTC

Update Date

2016-11-09 01:17:23 UTC

Accession Number

CHEM021942

Identification

Common Name

(4-Hydroxy-3-methoxyphenyl)ethanol

Class

Small Molecule

Description

(4-Hydroxy-3-methoxyphenyl)ethanol is isolated from various plant species (4-Hydroxy-3-methoxyphenyl)ethanol is a constituent of mandibular secretion of honeybees [CCD].

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Guaiacyl)-ethanol	HMDB
2-(4-Hydroxy-3-methoxyphenyl)-ethanol	HMDB
3-Methoxy-4-hydroxyphenylethanol	HMDB, MeSH
4-(2-Hydroxyethyl)-2-methoxyphenol	HMDB
4-(2-Hydroxyethyl)guaiacol	HMDB
4-Hydroxy-3-methoxy-benzeneethanol	HMDB
4-Hydroxy-3-methoxybenzeneethanol	HMDB
4-Hydroxy-3-methoxyphenethanol	HMDB
4-Hydroxy-3-methoxyphenethyl alcohol	HMDB
4-Hydroxy-3-methoxyphenylethyl alcohol	HMDB
Guaiacyl ethanol	HMDB
Homovanilline alcohol	HMDB
Homovanillyl alcohol	HMDB
Alcohol, hydroxymethoxyphenethyl	MeSH
3 Methoxy 4 hydroxyphenylethanol	MeSH
Hydroxymethoxyphenethyl alcohol	MeSH
MHPE	MeSH
MOPET	MeSH
Methoxyhydroxyphenylethanol	MeSH

Chemical Formula

C₉H₁₂O₃

Average Molecular Mass

168.190 g/mol

Monoisotopic Mass

168.079 g/mol

CAS Registry Number

2380-78-1

IUPAC Name

4-(2-hydroxyethyl)-2-methoxyphenol

Traditional Name

homovanillyl alcohol

SMILES

COC1=C(O)C=CC(CCO)=C1

InChI Identifier

InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

InChI Key

XHUBSJRBOQIZNI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Tyrosol derivative
Tyrosol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	11.6 g/L	ALOGPS
logP	0.95	ALOGPS
logP	1.03	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.07 m³·mol⁻¹	ChemAxon
Polarizability	17.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-000i-1900000000-ec18d0012288a1646d7b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00ds-7290000000-e17e60c8a1b9b0a0a16c	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	splash10-0uxr-0900000000-e378f4d70decbf0578dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-76e9dea293f88631d206	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-6900000000-5598684c6eaf9935b19e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-7951a1a8dd3c9753f646	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0900000000-970cb3f15302ce8baa7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-4900000000-d479161434e3f78c8e93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gdi-0900000000-8602c242641f709dc0e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-1900000000-29fe4c8fcc201ebccd23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0570-9500000000-cce89f878e3630a1d5ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01bi-0900000000-12edf23b10b6c75daadd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-d4cb1b110dff3578e2e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-7900000000-3ef50a3f2ff0be2c0ab4	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

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

HMDB0038925

FooDB ID

FDB018391

Phenol Explorer ID

643

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

16039

ChEBI ID

Not Available

PubChem Compound ID

16928

Kegg Compound ID

Not Available

YMDB ID

YMDB01712

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.

(4-Hydroxy-3-methoxyphenyl)ethanol (CHEM021942)

Structure for CHEM021942: (4-Hydroxy-3-methoxyphenyl)ethanol