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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:12:11 UTC

Update Date

2023-02-21 17:24:12 UTC

HMDB ID

HMDB0034378

Secondary Accession Numbers

HMDB34378

Metabolite Identification

Common Name

(±)-1-(4-Methylphenyl)ethanol

Description

(±)-1-(4-Methylphenyl)ethanol belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group (±)-1-(4-Methylphenyl)ethanol is a sweet, floral, and hawthorn tasting compound (±)-1-(4-Methylphenyl)ethanol is found, on average, in the highest concentration within turmerics (Curcuma longa). This could make (±)-1-(4-methylphenyl)ethanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (±)-1-(4-Methylphenyl)ethanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

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

Traditional Name

benzenemethanol, α,4-dimethyl-

CAS Registry Number

5788-09-0

SMILES

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

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

Chemical Taxonomy

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

Not Available

Exogenous (HMDB: HMDB34378)

Food

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.653	31661259
DarkChem	[M-H]-	128.837	31661259
DeepCCS	[M+H]+	134.47	30932474
DeepCCS	[M-H]-	130.643	30932474
DeepCCS	[M-2H]-	168.02	30932474
DeepCCS	[M+Na]+	143.559	30932474
AllCCS	[M+H]+	127.4	32859911
AllCCS	[M+H-H2O]+	122.6	32859911
AllCCS	[M+NH4]+	131.8	32859911
AllCCS	[M+Na]+	133.1	32859911
AllCCS	[M-H]-	129.4	32859911
AllCCS	[M+Na-2H]-	131.1	32859911
AllCCS	[M+HCOO]-	133.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-1-(4-Methylphenyl)ethanol	CC(O)C1=CC=C(C)C=C1	1870.6	Standard polar	33892256
(??)-1-(4-Methylphenyl)ethanol	CC(O)C1=CC=C(C)C=C1	1125.5	Standard non polar	33892256
(??)-1-(4-Methylphenyl)ethanol	CC(O)C1=CC=C(C)C=C1	1175.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-1-(4-Methylphenyl)ethanol,1TMS,isomer #1	CC1=CC=C(C(C)O[Si](C)(C)C)C=C1	1236.2	Semi standard non polar	33892256
(??)-1-(4-Methylphenyl)ethanol,1TBDMS,isomer #1	CC1=CC=C(C(C)O[Si](C)(C)C(C)(C)C)C=C1	1462.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol EI-B (Non-derivatized)	splash10-006x-9500000000-cdcc4c37b1e66de2f9f1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol EI-B (Non-derivatized)	splash10-014l-8900000000-e614cc10eda87347ce30	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol EI-B (Non-derivatized)	splash10-006x-9500000000-cdcc4c37b1e66de2f9f1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol EI-B (Non-derivatized)	splash10-014l-8900000000-e614cc10eda87347ce30	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr6-9600000000-65e8eee1da2fc1da48ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol GC-MS (1 TMS) - 70eV, Positive	splash10-00tf-9700000000-563eb5814b1f2e36fad4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1-(4-Methylphenyl)ethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 10V, Positive-QTOF	splash10-014r-0900000000-350a4ea3174d388cb136	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 20V, Positive-QTOF	splash10-014r-1900000000-65c0b2dc4329a5865ec2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 40V, Positive-QTOF	splash10-0gbc-9800000000-138da9fe48cc3308b9f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 10V, Negative-QTOF	splash10-000i-0900000000-fdc59076cae06464ced8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 20V, Negative-QTOF	splash10-000i-2900000000-82a6360531f56af5fc66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 40V, Negative-QTOF	splash10-0006-9300000000-010cebe02356c208188e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 10V, Negative-QTOF	splash10-0006-9300000000-824d68eaf4d6849dde51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 20V, Negative-QTOF	splash10-0006-9600000000-d0d1ec91ac30378243a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 40V, Negative-QTOF	splash10-0006-9100000000-86209917ba757f5ff1b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 10V, Positive-QTOF	splash10-014l-7900000000-41d833fd09753b7d6d72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 20V, Positive-QTOF	splash10-00kf-9300000000-62533269ff43ccca1f2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1-(4-Methylphenyl)ethanol 40V, Positive-QTOF	splash10-002f-9000000000-4750bc730d32076265c7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012755

KNApSAcK ID

Not Available

Chemspider ID

21105886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-1-(4-Methylphenyl)ethanol (HMDB0034378)

MOL for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

3D MOL for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

3D SDF for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

3D-SDF for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

PDB for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

3D PDB for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

SMILES for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

INCHI for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

Structure for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

3D Structure for HMDB0034378 ((±)-1-(4-Methylphenyl)ethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra