α-ethyl-p-methoxybenzyl alcohol (CED0064420)

Record Information

Version

1.0

Creation Date

2016-06-03 13:10:55 UTC

Update Date

2026-08-18 01:06:59 UTC

SynCED ID

CED0064420

Secondary Accession Numbers

CHEM045368

Identification

Common Name

α-ethyl-p-methoxybenzyl alcohol

Class

Small Molecule

Description

α-ethyl-p-methoxybenzyl alcohol (C10H14O2) is an organic compound with an average molecular weight of 166.22 g/mol. α-ethyl-p-methoxybenzyl alcohol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been found in or released from one recorded source: drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄O₂

Average Molecular Mass

166.220 g/mol

Monoisotopic Mass

166.099 g/mol

CAS Registry Number

5349-60-0

IUPAC Name

1-(4-methoxyphenyl)propan-1-ol

Traditional Name

1-(4-methoxyphenyl)propan-1-ol

SMILES

CCC(O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3

InChI Key

RELLLNVFFUWXHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Secondary alcohol
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	3.91 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.99	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.28 m³·mol⁻¹	ChemAxon
Polarizability	18.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0900000000-758dead79dcc7d06459b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0900000000-c95b4e6cba99ff79c6ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07vi-9800000000-a7d701c31d99ad75d2eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-cb2e6a0a232f01fd0bbc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0900000000-e4cf55ffb16ca3276c31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-7900000000-44859b64006382b28066	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2601.0 Log mg/kg [1500:4600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.417 Statistical Significance 0.0076 Supporting Reference Compounds 208 E-value 59.399
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.447 Statistical Significance 0.0016 Supporting Reference Compounds 57 E-value 12.2223
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.4 Statistical Significance 0.0165 Supporting Reference Compounds 472 E-value 128.451
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.447 Statistical Significance 0.0031 Supporting Reference Compounds 136 E-value 23.8997
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.447 Statistical Significance 0.0015 Supporting Reference Compounds 40 E-value 11.9888
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.394 Statistical Significance 0.0151 Supporting Reference Compounds 297 E-value 117.474
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.447 Statistical Significance 0.0026 Supporting Reference Compounds 106 E-value 19.9294
Click to view 3D structure	TyR1	H9TVJ1	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.382 Statistical Significance 0.0222 Supporting Reference Compounds 407 E-value 173.215
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.325 Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 11.0546
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.368 Statistical Significance 0.0097 Supporting Reference Compounds 201 E-value 75.8251
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.333 Statistical Significance 6.10e-04 Supporting Reference Compounds 7 E-value 4.7488
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.333 Statistical Significance 0.0237 Supporting Reference Compounds 258 E-value 184.347
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.333 Statistical Significance 0.0217 Supporting Reference Compounds 200 E-value 169.244
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.381 Statistical Significance 0.0333 Supporting Reference Compounds 380 E-value 259.082
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.394 Statistical Significance 0.0028 Supporting Reference Compounds 40 E-value 21.7199
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.333 Statistical Significance 0.0237 Supporting Reference Compounds 269 E-value 184.892
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.417 Statistical Significance 0.0364 Supporting Reference Compounds 487 E-value 283.138
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.417 Statistical Significance 0.0328 Supporting Reference Compounds 376 E-value 255.579
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.333 Statistical Significance 0.012 Supporting Reference Compounds 166 E-value 93.4969
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.313 Statistical Significance 0.0416 Supporting Reference Compounds 400 E-value 324.164
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.381 Statistical Significance 0.0364 Supporting Reference Compounds 451 E-value 283.76
Click to view 3D structure	Carboxypeptidase G2	Q9I056	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 9.70e-04 Supporting Reference Compounds 1 E-value 7.55137
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.34 Statistical Significance 0.0118 Supporting Reference Compounds 180 E-value 91.7064
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.381 Statistical Significance 0.0541 Supporting Reference Compounds 593 E-value 420.853