trans-2-Ethoxy-5-(1-propenyl)phenol (CED0069182)

Record Information

Version

1.0

Creation Date

2016-05-22 06:19:50 UTC

Update Date

2026-08-18 10:32:33 UTC

Accession Number

CHEM019595

Identification

Common Name

trans-2-Ethoxy-5-(1-propenyl)phenol

Class

Small Molecule

Description

trans-2-Ethoxy-5-(1-propenyl)phenol is an organic compound with the chemical formula C11H14O2 and an average molecular weight of 178.23 g/mol. trans-2-Ethoxy-5-(1-propenyl)phenol belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has been identified in or released from five recorded sources. These sources are categorized as household cleaning and consumer products, specifically including other smoking requisites, pipe accessories, tobacco product cases, tobacco product moisture control, and non electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethoxy-5-(1-propenyl)phenol, 9ci	HMDB
2-Ethoxy-5-[(1E)-1-propenyl]phenol	HMDB
5-Propenylguaethol	HMDB
6-Ethoxy-m-anol	HMDB
FEMA 2922	HMDB
Hydroxy methyl anethol	HMDB
Isosafroeugenol	HMDB
Isosafroeugenole	HMDB
Propenyl guaethol	HMDB
Propenylguaethol	HMDB
Propenylguaethole	HMDB
Propenylguaetol	HMDB
trans-2-Ethoxy-5-(1-propenyl)phenol	HMDB
Vanitrope	HMDB

Chemical Formula

C₁₁H₁₄O₂

Average Molecular Mass

178.228 g/mol

Monoisotopic Mass

178.099 g/mol

CAS Registry Number

NOCAS_47726

IUPAC Name

2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

Traditional Name

2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

SMILES

CCOC1=C(O)C=C(\C=C\C)C=C1

InChI Identifier

InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

InChI Key

RADIRXJQODWKGQ-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	0.64 g/L	ALOGPS
logP	3.42	ALOGPS
logP	2.99	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-4.9	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	54.61 m³·mol⁻¹	ChemAxon
Polarizability	20.54 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 GC-MS	Predicted GC-MS Spectrum	splash10-0udi-1900000000-f46d624b9e76c093930d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-2490000000-9d845affdbd40e327553	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03fr-0900000000-d723f29e4d9058c3d450	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-5f56694aff8200db90de	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-edb08a8b177dce48e505	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-7847f649a631f196dbf6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-583273c8100f9e55b4bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-0fc616a98457ed108fa4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2900000000-ae1a7db37233cdb794b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9600000000-e1cd3cbc1c9f7f1b39ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-7eacd4cfadd4555bb48f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-0900000000-b7909283b1cb3d0c6768	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-4900000000-946df895b0623b31dda0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-0900000000-763c917ca9eeccf5d3d5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0900000000-3ac7239093732bdd2afe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2900000000-6647ad10cb1e26c84364	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-0900000000-3f95de10f092d528dcfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-1900000000-1892d4a0ba05dfc44a73	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mo-9300000000-a5a973c6651d43df7197	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2746.0	Log mg/kg	[1500:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
568	Tobacco Product Moisture Control	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathways

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	Tubulin beta-1 chain	Q9H4B7	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	31.996
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	455.262
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	381.695
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	144.021
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	88.9038
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	129.074
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	49.59
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	37.9904
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	59.7104
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	24.289
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	170.723
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	512.559
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	64.537
Click to view 3D structure	Protein kinase C theta type	Q04759	Humans	Predicted (SEA)	235.805
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	11.9109
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	36.3556
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	176.562
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	696.128
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	17.5939
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	86.1012
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	88.3589
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	103.539
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	606.368
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	92.8741