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3-Methoxyphenol

HCID 9007
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Basic information

CAS
150-19-6
Standard SMILES
COc1cccc(O)c1
InChIKey
ASHGTJPOSUFTGB-UHFFFAOYSA-N
Molecular formula
C7H8O2
Average molar mass
124.14 g/mol
Monoisotopic mass
124.0524295

Overview

3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a monomethoxybenzene and a member of phenols. It is functionally related to a resorcinol.

Names & identifiers

Preferred name
3-Methoxyphenol
IUPAC
3-methoxyphenol
English name
3-Methoxyphenol
Molecular formula
C7H8O2
Molecular weight
124.14

Names & synonyms

3-METHOXYPHENOL150-19-6m-Methoxyphenol3-HydroxyanisolePhenol, 3-methoxy-m-Hydroxyanisolem-GuaiacolResorcinol monomethyl ether1-Hydroxy-3-methoxybenzeneResorcinol methyl etherPhenol, m-methoxy-DTXSID0022012
Show more names
NSC 21735m-Methoxyphelmeta-guaiacol3-MethxoyphenolM-Hydroxyanisolm-methoxy-pheno
ORISTAR HOAHXB7441U87NSC-21735DTXCID302012CHEBI:52678RefChem:94655205-754-63-(methyloxy)phenol

Database identifiers

CAS
150-19-6
PubChem CID
9007
DTXSID
DTXSID0022012
ChEMBL
CHEMBL57891
ChEBI
CHEBI:52678
UNII
HXB7441U87
EC Number
205-754-6
Nikkaji
J2.030C

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
29.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
9
Formal charge
0
Complexity
83

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.52
Flavoring AgentsEU Flavoring substances
Boiling Point471.2 °F
Melting Point<1.4 °F
Vapor Density1.131
Physical DescriptionAmber liquid with a sweet phenolic odor; [OSHA] Clear dark red liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
-17 °C · -17 °C
Boiling point
113 · 113-115 °C/5 mmHg (lit.)
Density

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 · 4 items

Danger

H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 59 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Phenol, 3-methoxy-

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

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

Hazards Summary · 1 item

A severe eye irritant; Causes flaccid paralysis without anesthesia, tremor, and muscle contraction or spasticity in oral lethal-dose studies of mice and rats; Causes liver and kidney changes and degenerative changes to brain in repeated-dose inhalation studies of guinea pigs; Human inhalation of 0.230 mg/m3 causes muscle weakness, headache, and irritability; [RTECS] A skin, eye, and mucous membrane irritant; Reportedly causes changes or disorders in menstrual cycles; [OSHA] An irritant that may cause serious eye injury; Harmful by ingestion and inhalation; Toxic by skin absorption; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (98.3%)

Toxicology

Toxicity DataLC50 (rat) = 11,500 mg/m3/4hr

Chemistry & industry

Uses & manufacturing

UsesUsed as a flavoring agent; [EFSA] Methoxyphenols are used to make antioxidants and pharmaceuticals; [OSHA]
General Manufacturing InformationPhenol, 3-methoxy-: ACTIVE
Applications · 3 items

Uses3-Methoxyphenol may be used as an analytical standard for the determination of the analyte in wine, coffee beans, wood samples, and mainstream smoke by gas chromatography (GC) based techniques.

UsesA phenol derivative, 3-Methoxyphenol can be used as catalysts and as building blocks in synthesis of organic compounds such as antioxidants.

General Description3-Methoxyphenol is a phenolic aroma compound typically present in food and beverage products.

Preparation methods · 1 item

Preparationsynthesis of 3-methoxyphenol: The 1 mole of resorcinol is treated rapidly with stirring, in a three-necked flask provided with a reflux condenser, stirrer, internal thermometer, and dropping funnel, with 1.25 mole of 10% sodium hydroxide. With vigorous stirring, 1 mole of dimethyl sulfate is added in such a way that the temperature remains below 40° C (water cooling). To complete the reaction and to destroy unchanged dimethyl sulfate, the mixture is then heated for 30 min on a boiling water bath. After cooling, the organic layer is separated off and the aqueous solution is extracted several times with ether. The combined organic phases are washed with dilute sodium carbonate and then with water, dried with calcium chloride, and fractionated. Unchanged resorcinol can be recovered by acidifying the aqueous reaction solution and the wash water and extracting them with ether. The yield of 3-methoxyphenol is 50%, b.p. 113-115 °C/5 mm; b.p. 144°C/25mm; n20/D 1.552; d=1.131 g/mL at 25 °C. Organicum. Practical Handbook of Organic Chemistry, by Heinz Becker, Werner Berger and Günter Domschke, Addison-Wesley Pub. Co, 206-207, (1973)

Related reactions

283 records
New reaction record
HRID 6373 reaction equation
HRID 6373As reactantuspto-grants-1993_09
HRID 7603 reaction equation
HRID 7603As reactantuspto-grants-2006_08
HRID 8605 reaction equation
HRID 8605As reactantuspto-grants-2006_08
HRID 19269 reaction equation
HRID 19269As reactantuspto-grants-2010_06
HRID 31305 reaction equation
HRID 31305As reactantuspto-grants-2008_09
HRID 56302 reaction equation
HRID 56302As reactantuspto-grants-2016_09
HRID 91677 reaction equation
HRID 91677As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97000 reaction equation
HRID 97000As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.552(lit.)
FLAVIS Number
4.076 · 04.076 | 3-Methoxyphenol
Flash point
230 °F · >230 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly)
form
Liquid
pka
9.65 · 9.65(at 25℃)
color
Clear pink-reddish to brown
Odor
1 %indipropylene · at 1.00%indipropylene glycol. phenolic
Water Solubility
slightly soluble
BRN
1209898 · 1209898
Henry's Law Constant
1.7 · 1.7×102 mol/(m3Pa) at 25℃, Abraham et al. (1994)
Cosmetics Ingredients Functions
SKIN CONDITIONING
InChI
1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
InChIKey
ASHGTJPOSUFTGB-UHFFFAOYSA-N
SMILES
COc1cccc(O)c1
LogP
1.34 · 1.340
CAS DataBase Reference
150 · 150-19-6(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
7441 U87 · HXB7441U87
NIST Chemistry Reference
3 · 3-Methoxyphenol(150-19-6)
EPA Substance Registry System
3 · Phenol, 3-methoxy- (150-19-6)
UNSPSC Code
41116107 · 41116107
NACRES
24 · NA.24
Symbol(GHS)
5 · GHS05,GHS06
Signal word
Danger
Hazard statements
302 · H302+H332-H311-H315-H318
Precautionary statements
261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Hazard Codes
Xn
Risk Statements
20 · 20/21/22-36/38-41-36/37/38-43-36-22
Safety Statements
26 · 26-36/37/39-46-37/39-24/25
RIDADR
2810 · UN 2810 6.1/PG 3
WGK Germany
3 · 3
RTECS
7524000 · SL7524000
TSCA
TSCA listed
HazardClass
6.1 · 6.1
PackingGroup
III
HS Code
29095090 · 29095090
Storage Class
6.1 C · 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2
Toxicity
230 ug/m3/22W · human,TCLo,inhalation,230ug/m3/22W (0.23mg/m3),BEHAVIORAL: IRRITABILITYBEHAVIORAL: MUSCLE WEAKNESSBEHAVIORAL: HEADACHE,Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
Limited Quantities
5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety data

wgk
3
tsca
TSCA listed
rtecs
SL7524000
ridadr
UN 2810 6.1/PG 3
hs_code
29095090
Toxicity
human,TCLo,inhalation,230ug/m3/22W (0.23mg/m3),BEHAVIORAL: IRRITABILITYBEHAVIORAL: MUSCLE WEAKNESSBEHAVIORAL: HEADACHE,Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
risk_code
20/21/22-36/38-41-36/37/38-43-36-22
Signal word
Danger
Symbol(GHS)
GHS05,GHS06
hazard_code
Xn
safety_code
26-36/37/39-46-37/39-24/25
hazard_class
6.1
Storage Class
6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group
III
Hazard statements
H302+H332-H311-H315-H318
Limited Quantities
5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2
Precautionary statements
P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Upstream & downstream products

Upstream raw materials

1,3-Dimethoxybenzene

Downstream products

4-Chloromethyl-7-methoxy-chromen-2-one2-(6-Methoxy-1-benzofuran-3-yl)acetic acid2H-Pyran, tetrahydro-2-(3-methoxyphenoxy)-3-PHENOXYPHENOL2-hydroxy-4-Methoxytoluene2-iodo-3-methoxyphenol4-Hydroxy-7-methoxycoumarin2-Bromo-3-methoxyphenol1-Benzofuran-6-ol3',6'-Dimethoxyfluoran3-Methoxy-2-nitrophenol2'-Hydroxy-6'-methoxyacetophenone3-methoxy-4-nitrophenol2H-1-Benzopyran-2-one, 7-methoxy-4-phenyl-

Additional notes

DefinitionChEBI: 3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.