ContaminantDB: 2-(4-Methylphenyl)-1-propanol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:43:34 UTC

Update Date

2016-11-09 01:18:46 UTC

Accession Number

CHEM028820

Identification

Common Name

2-(4-Methylphenyl)-1-propanol

Class

Small Molecule

Description

2-(4-Methylphenyl)-1-propanol is found in fruits. 2-(4-Methylphenyl)-1-propanol is a volatile component of apricot

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(P-Tolyl)-1-propanol	HMDB
b,4-Dimethylbenzeneethanol, 9ci	HMDB
beta,4-Dimethyl-benzeneethanol	HMDB
P,beta-Dimethyl-phenethyl alcohol	HMDB
P-Cymen-9-ol	HMDB
P-Cymen-9-ol, 8ci	HMDB

Chemical Formula

C₁₀H₁₄O

Average Molecular Mass

150.221 g/mol

Monoisotopic Mass

150.104 g/mol

CAS Registry Number

4371-50-0

IUPAC Name

2-(4-methylphenyl)propan-1-ol

Traditional Name

2-(4-methylphenyl)propan-1-ol

SMILES

CC(CO)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3

InChI Key

CLFDIFDNDWRHJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.78 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.37	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
pKa (Strongest Basic)	-2.6	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	2	ChemAxon
Refractivity	47.14 m³·mol⁻¹	ChemAxon
Polarizability	17.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-1900000000-e476cee9c73be93fb926	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0l6r-8940000000-86cb124eb3cb7dea2edf	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	splash10-0ue9-0900000000-184445c649d2ad651f6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2900000000-075441b4731985b13b1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o0-4900000000-abed2c72e831a8c9c010	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0cae758d353c32a9dd91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-0900000000-89dfb75d26b408f0932e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fr6-9800000000-70cd55b76cf05c0e0e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udl-3900000000-d5047ab09b0bc3a0bde2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-68dba6d5dabc4e5f64c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9200000000-c9e1056012bcbaba065f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-3900000000-49f26112de3afddcee15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-4900000000-f84e3b8b177f70bd4083	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-e00e2a927e2bf12a0a60	Spectrum