Showing Compound 1-(4-Methylphenyl)ethanol (FDB012755)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:20 UTC

Update date

2019-11-26 03:07:32 UTC

Primary ID

FDB012755

Secondary Accession Numbers

FDB012756
FDB017616

Chemical Information

FooDB Name

1-(4-Methylphenyl)ethanol

Description

(±)-1-(4-methylphenyl)ethanol is a member of the class of compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group (±)-1-(4-methylphenyl)ethanol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (±)-1-(4-methylphenyl)ethanol can be found in green vegetables, which makes (±)-1-(4-methylphenyl)ethanol a potential biomarker for the consumption of this food product.

CAS Number

5788-09-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-p-Tolylethanol	db_source
4-(1-Hydroxyethyl)toluene	db_source
a,4-Dimethylbenzenemethanol, 9CI	db_source
a,4-Dimethylbenzyl alcohol, 8CI	db_source
FEMA 3139	db_source
Methyl-p-tolylcarbinol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	6 g/L	ALOGPS
logP	2.06	ALOGPS
logP	2.14	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-2.9	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	1	ChemAxon
Refractivity	42.33 m³·mol⁻¹	ChemAxon
Polarizability	15.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H12O

IUPAC name

1-(4-methylphenyl)ethan-1-ol

InChI Identifier

InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3

InChI Key

JESIHYIJKKUWIS-UHFFFAOYSA-N

Isomeric SMILES

CC(O)C1=CC=C(C)C=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

Classification

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum	splash10-006x-9500000000-cdcc4c37b1e66de2f9f1	Spectrum
GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum	splash10-014l-8900000000-e614cc10eda87347ce30	Spectrum
GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum	splash10-006x-9500000000-cdcc4c37b1e66de2f9f1	Spectrum
GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum	splash10-014l-8900000000-e614cc10eda87347ce30	Spectrum
Predicted GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fr6-9600000000-65e8eee1da2fc1da48ba	Spectrum
Predicted GC-MS	1-(4-Methylphenyl)ethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00tf-9700000000-563eb5814b1f2e36fad4	Spectrum
Predicted GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-(4-Methylphenyl)ethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-350a4ea3174d388cb136	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1900000000-65c0b2dc4329a5865ec2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9800000000-138da9fe48cc3308b9f6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-fdc59076cae06464ced8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-82a6360531f56af5fc66	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-010cebe02356c208188e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9300000000-824d68eaf4d6849dde51	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9600000000-d0d1ec91ac30378243a0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-86209917ba757f5ff1b9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-7900000000-41d833fd09753b7d6d72	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9300000000-62533269ff43ccca1f2a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-4750bc730d32076265c7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10817

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HKQ41-D:HKQ41-D

EAFUS ID

968

Dr. Duke ID

P-TOLYL-METHYLCARBINOL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1031071

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
cholagogue			DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hawthorn	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.