2-methoxy-4-methylphenol

• ChemBase ID: 92240
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Oc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1O
• InChI: InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
• InChIKey: PETRWTHZSKVLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methylphenol
• IUPAC Traditional name: creosol
• Synonyms: 4-Methylguaiacol; Valspice; Creosol; 2-Hydroxy-5-methylanisole; 2-Methoxy-p-cresol; 4-Hydroxy-3-methoxytoluene; Creosol; 2-Methoxy-4-methylphenol; 2-Methoxy-4-methylphenol; 2-甲氧基对甲酚; 2-羟基-5-甲基苯甲醚; 4-甲基愈创木酚; 4-羟基-3-甲氧基甲苯; 甲氧甲酚; 2-甲氧基-4-甲基苯酚

Database IDs

• CAS Number: 93-51-6
• EC Number: 202-252-9
• MDL Number: MFCD00002378
• Beilstein Number: 1862340
• Merck Index: 142571
• PubChem SID: 24901237; 24883787; 24901236; 24858279; 162078938
• PubChem CID: 7144
• Chemspider ID: 21105936
• FEMA ID: 2671
• Unique Ingredient Identifier: W9GW1KZG6N
• Wikipedia Title: Creosol
• Council of Europe Number: 175; 175c
• Flavis Number: 4.007

CALCULATED PROPERTIES

• Acid pKa: 10.338343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0254242
• LogD (pH = 7.4): 2.0249333
• Log P: 2.0254307
• Molar Refractivity: 39.5433 cm^3
• Polarizability: 15.212808 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in ethanol, ether, benzene; Slightly soluble in water
• Apperance: colorless to light yellow; Colorless to yellowish aromatic liquid
• Melting Point: 5 °C(lit.); 5.5°C; 5-6°C
• Boiling Point: 220°C; 220-222°C; 221-222 °C(lit.)
• Flash Point: 210.2 °F; 99 °C; 99°C(210°F)
• Density: 1.092; 1.092 g/cm^3; 1.092 g/mL at 25 °C(lit.)
• Refractive Index: 1.5370; n20/D 1.537; n20/D 1.537(lit.)
• Organoleptic: bacon; carnation; cheese; clove; jasmine; mesquite; spicy; medicinal; sweet; vanilla; smoky; wine-like; coffee; woody; meaty; carnation; cheese; chocolate; clove; jasmine; sweet; vanilla; smoky; green; coffee; meaty; woody; wine-like

Safety Information

• RTECS: GP1755000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 97%; 98%; 98+%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: CH3OC6H3(CH3)OH

DETAILS

Sigma Aldrich - W267112

Biochem/physiol Actions
Taste at 1.0-1.25 ppm
Other Notes
Natural occurrence: Coffee, gruyere cheese, pork, beer, rum, bourbon whiskey, malt, sherry, cocoa, tea, mushroom, bourbon vanilla, green mate, jasmine flowers.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W267104

Biochem/physiol Actions
Odor at 1.0%
Taste at 1.0-1.25 ppm
Other Notes
Natural occurrence: Coffee, gruyere cheese, pork, beer, rum, bourbon whiskey, malt, sherry, cocoa, tea, mushroom, bourbon vanilla, green mate and jasmine flowers.
Packaging
1 kg in glass bottle
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5, 10 kg in comp drum

Sigma Aldrich - 302880

Packaging
25, 100 g in glass bottle