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3-Ethylphenol

HCID 12101
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Basic information

CAS
620-17-7
Standard SMILES
CCc1cccc(O)c1
InChIKey
HMNKTRSOROOSPP-UHFFFAOYSA-N
Molecular formula
C8H10O
Average molar mass
122.16 g/mol
Monoisotopic mass
122.07316494

Overview

3-Ethylphenol is a member of phenols.

Names & identifiers

Preferred name
3-Ethylphenol
IUPAC
3-ethylphenol
English name
3-Ethylphenol
Molecular formula
C8H10O
Molecular weight
122.16

Names & synonyms

3-ETHYLPHENOL620-17-7Phenol, 3-ethyl-Phenol, m-ethyl-meta-Ethylphenol1-Ethyl-3-hydroxybenzeneBenzene, 1-ethyl-3-hydroxy-DTXSID00224800G9ZK222JXNSC-8873DTXCID402480RefChem:93864
Show more names
m-ethyl-pheno3-ethyl-phenoM-ElhylPhenolPhenol,3-ethyl-3-Ethylphenol>3-ETHYLPHENOL 95+%
210-627-3m-Ethylphenol1-Hydroxy-3-ethylbenzene3-Ethyl-phenolMFCD000023113-Ethylphenol 100 microg/mL in MethanolCAS-620-17-7HSDB 5720

Database identifiers

CAS
620-17-7
PubChem CID
12101
DTXSID
DTXSID0022480
ChEMBL
CHEMBL58052
ChEBI
CHEBI:34332
UNII
0G9ZK222JX
EC Number
210-627-3
Nikkaji
J2.086I

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
9
Formal charge
0
Complexity
80.6

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Ethylphenol) -> IFRA transparency List
LogP · 2 items

Log Kow = 2.40

2.4

Density1.0283 @ 20 °C/4 °C
Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS LIQUID
SolubilitySLIGHTLY SOLUBLE IN WATER, CHLOROFORM; VERY SOLUBLE IN ALCOHOL, ETHER
Boiling Point218.4 °C @ 760 MM HG
Melting Point-4 °C
Vapor Pressure · 2 items

0.05 [mmHg]

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 6 items

Danger

H301 (39%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 200 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory Information · 4 items

Chemical: Phenol, 3-ethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Phenol, 3-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 3-ethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Phenol, 3-ethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Ethylphenols: Human health tier II assessment
Hazards SummaryAn irritant; [MSDSonline] See Phenol.
Hazard Classes and Categories · 3 items

Acute Tox. 3 (39%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 4

Safety & protection

Chemistry & industry

Pharmacology

Metabolism/Metabolites3-ethylphenol has known human metabolites that include 3-Ethylphenyl sulfate.
Cellular LocationsMembrane

Uses & manufacturing

Uses · 3 items

Used as a starting material for photochemicals; [HSDB]

Pure 3-ethylphenol is a starting material for photochemicals.

3-Ethylphenol and .... are contained in the xylenol fraction boiling between ca. 205 and 225 °C obtained from tar phenols, which is used, for example, for the production of phenolic resins.

U.S. Imports(1982) 1.12X10+8 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production · 2 items

2023: 3,255,915 lb

(1977) AT LEAST 4.54X10+5 GRAMS

Consumer UsesCleaning agent
Industry UsesCleaning agent
Methods of Manufacturing · 1 item

3-Ethylphenol is produced by sulfonation of ethylbenzene and subsequent alkali melt of the 3-ethylbenzenesulfonic acid obtained. By sulfonation under severe conditions, the 4-ethylbenzenesulfonic acid formed initially isomerizes to form a mixture of 2-,3-, and 4-ethylbenzenesulfonic acids in a ratio of 2:58:40. The 2- and 4-ethylbenzenesulfonic acids are selectively hydrolyzed back to ethylbenzene and sulfuric acid by blowing steam through the mixture at 150-170 °C. 3-Ethylphenol is then obtained by alkali melt of the remaining 3-ethylbenzenesulfonic acid at 330-340 °C in up to 98% purity.

Use ClassificationFragrance Ingredients
General Manufacturing Information

Related reactions

54 records
New reaction record
HRID 95918 reaction equation
HRID 95918As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 114662 reaction equation
HRID 114662As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119379 reaction equation
HRID 119379As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 231668 reaction equation
HRID 231668As productuspto-grants-1989_07
HRID 323095 reaction equation
HRID 323095As reactantuspto-grants-2001_04
HRID 343281 reaction equation
HRID 343281As reactantuspto-grants-1999_01
HRID 364766 reaction equation
HRID 364766As reactantuspto-grants-1986_08
HRID 369005 reaction equation
HRID 369005As reactantuspto-grants-2000_10
Page 1 of 7

Compound notes

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0.05 mm Hg at 25 °C

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physicochemical properties

Melting point
4.5 °C · −4.5 °C (23.9 °F; 268.6 K)
Boiling point
218 °C · 218 °C
Density
1.0076 g/cm3 · 1.0076 g/cm3
refractive index
1.53 · 1.53
FLAVIS Number
4.021 · 04.021 | 3-Ethylphenol
Flash point
115 °C · 115 °C
storage temp.
Inert atmosphere,Room Temperature
pka
1 · pK1:10.07 (25°C)
form
liquid
color
colorless
Odor
musty
Odor Type
musty
Water Solubility
Slightly soluble in water.
BRN
1857002 · 1857002
Henry's Law Constant
4.9 · 4.9×100 mol/(m3Pa) at 25℃, Karl et al. (2003)
Cosmetics Ingredients Functions
PERFUMING
InChI
1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
InChIKey
HMNKTRSOROOSPP-UHFFFAOYSA-N
SMILES
CCc1cccc(O)c1
LogP
2.4 · 2.400
CAS DataBase Reference
620 · 620-17-7(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances
ETHYLPHENOL, M-
EWG's Food Scores
1 · 1
FDA UNII
0 G9ZK222JX · 0G9ZK222JX
NIST Chemistry Reference
3 · 3-Ethylphenol(620-17-7)
EPA Substance Registry System
m-Ethylphenol (620-17-7)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302+H312+H332-H315-H319-H335
Precautionary statements
261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs
Respiratory system
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes
Xn,C
Risk Statements
20 · 20/21/22-36/37/38-34
Safety Statements
26 · 26-37/39-36/37-45-36/37/39
RIDADR
3145 · UN 3145 8/PG 3
WGK Germany
3 · 3
TSCA
TSCA listed
HazardClass
8 · 8
PackingGroup
III
HS Code
2907199090 · 2907199090
Storage Class
10 · 10 - Combustible liquids
Hazard Classifications
4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Hazardous Substances Data
620 · 620-17-7(Hazardous Substances Data)
Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 480(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that 3-ethylphenol will have moderate mobility in soil(SRC). Based on limited data, biodegradation of this compound is likely. A system where water was passed through contaminated soil (initial 3-ethylphenol concn = 73 ug/L) and then through a upflow aerated column was capable of 93% removal in 37 days(4). 3-Ethylphenol's measured and estimated values for vapor pressure(5) and Henry's Law constant(6,SRC), respectively, indicate that volatilization from dry and moist soil surfaces is possible, but will not be a major fate process for this compound(SRC).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 480(SRC), determined from a measured log Kow(2) and a recommended regression-derived equation(3), indicates that 3-ethylphenol may adsorb to suspended solids and sediment(SRC) in the water. Based on limited data, biodegradation of this compound is likely. A system where water was passed through contaminated soil (initial 3-ethylphenol concn = 73 ug/L) and then through a upflow aerated column was capable of 93% removal in 37 days(4). 3-Ethylphenol should volatilize from water surfaces based on an estimated Henry's Law constant of 1.1X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(5). Estimated half-lives for a model river and model lake are 37 and 274 days, respectively(3,SRC). An estimated BCF value of 40(3,SRC), from an experimental log Kow(2), suggests that 3-ethylphenol may bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(6).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), a measured vapor pressure of 0.05 mm Hg at 25 °C(2) indicates that 3-ethylphenol will mainly exist in the vapor phase in the ambient atmosphere. Vapor-phase 3-ethylphenol is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 5 hours(3,SRC).

Effluent Concentrations · 1 item

Final effluent collected from the Los Angeles County wastewater treatment plant contained 3-ethylphenol at an average concentration of 15 ug/L(1). 3-Ethylphenol was detected at unreported concentrations in a groundwater plume emanating from the Hipps Road Landfill, Florida(2). 3-Ethylphenol was detected in industrial wastewater from the following industries: petroleum refining (1 of 21 extracts), organic chemicals (1 of 31 extracts), and publicly-owned treatment works (1 in 44 extracts)(3). 3- and 4-ethylphenol (mixed) were detected in cigarette smoke at 1.2-2.8 mg/100 cigarettes(4). 3-Ethylphenol was detected in wastewater from the gasification of Indian Head lignite coal(5).

Soil Adsorption/Mobility · 1 item

The Koc of 3-ethylphenol is estimated as approximately 480(SRC), using a measured log Kow of 2.40(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 3-ethylphenol has moderate mobility in soil(SRC).

Natural Pollution Sources · 2 items

A xylenol fraction boiling between 216 and 218 °C containing predominantly 3- and 4-ethylphenol is obtained from brown coal low-temperature tar and used in the varnish industry.

Volcanic ash from Mount St. Helens, following th May 18, 1980 eruption, contained 3-ethylphenol(1).

Artificial Pollution Sources · 1 item

3-Ethylphenol's production and use in the manufacture of photochemicals and varnishes(1), may result in its release to the environment through various waste streams(SRC). 3-Ethylphenol is also released in effluent streams from coal gasification plants(3) and from cigarette smoke(2).

Environmental Biodegradation · 1 item

A lab-scale, upflow aerated column receiving water that had first passed through a soil sample, obtained from a former asphalt production plant, (3-ethylphenol influent initially at 73 ug/L) was capable of 93% removal of this compound within 37 days(1). An on-site (at the production plant) upflow aerated column and trickling filter, after 38 days of operation, removed 86% and 22% of the initial concentration of p-ethylphenol, respectively(1). Differences between lab scale and on-site reactors were due to differences in the hydraulic load(1). Pseudomonas strain FH23, isolated by enrichment culture with 4-hydroxybiphenyl, had a oxygen uptake rate of 9 nmol/min/mg protein when grown with 3-ethylphenol as the sole carbon source(2).

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Environmental Bioconcentration · 1 item

An estimated BCF value of 40 was calculated for 3-ethylphenol(SRC), using a measured log Kow of 2.40(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms may be an important fate process(SRC).

Volatilization from Water/Soil · 1 item

The Henry's Law constant for 3-ethylphenol is estimated as 1.1X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 3-ethylphenol will volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 37 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 274 days(2,SRC). 3-Ethylphenol's values for vapor pressure(4) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil surfaces is possible, but not likely to be a major fate process for this compound(SRC).

Environmental Abiotic Degradation · 1 item

The rate constant for the vapor-phase reaction of 3-ethylphenol with photochemically produced hydroxyl radicals has been estimated as 8.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 5 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). 3-Ethylphenol has a measured pKa of 9.9, indicating that under most environmental conditions this compound will exist mainly as the non-dissociated form(2).

Probable Routes of Human ExposureThe general population may be exposed to 3-ethylphenol by inhalation of cigarette smoke or dermal contact with products containing this compound. (SRC)
Environmental Water ConcentrationsGROUNDWATER: 3-Ethylphenol was detected in a leachate sample from Southington landfill, Connecticut at 0.2 mg/L(1).

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
ridadr
UN 3145 8/PG 3
hs_code
2907199090
risk_code
20/21/22-36/37/38-34
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn,C
safety_code
26-37/39-36/37-45-36/37/39
hazard_class
8
Storage Class
10 - Combustible liquids
packing_group
III
target organs
Respiratory system
Hazard statements
H302+H312+H332-H315-H319-H335
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements
P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Hazardous Substances Data
620-17-7(Hazardous Substances Data)
· 2 items

Paint and Coating Manufacturing

Phenol, 3-ethyl-: ACTIVE

Applications

UsesIt is used as a photographic chemical intermediate and an intermediate for the cyan coupler of photographic paper. It has a wide application in fragrance industry.

Upstream & downstream products

Upstream raw materials

3-Hydroxyphenylacetylene3-Ethylaniline3'-Hydroxyacetophenone3-Ethylbenzenesulfonic acidEthylbenzene

Downstream products

2-Ethylphenol(3-Ethyl-phenoxy)-acetic acid1-(2-Bromoethoxy)-3-ethylbenzeneβ-D-Glucopyranoside, 3-ethylphenyl(3aS,4S,5S,6R,7aS)-4-(ethoxycarbonyl)-6-ethyl-1-oxooctahydro-1H-indene-5-carboxylic acidBenzaldehyde, 2-ethyl-4-methoxy-

Additional notes

DefinitionChEBI: 3-Ethylphenol is a member of phenols.