4-ethyl-2-methoxyphenol

• ChemBase ID: 125433
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Oc1ccc(cc1OC)CC
• Canonical SMILES: CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
• InChIKey: CHWNEIVBYREQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-methoxyphenol
• IUPAC Traditional name: 4-ethylguaiacol
• Synonyms: p-Ethylguaiacol; Homocresol; Guaiacyl ethane; 2-Methoxy-4-ethylphenol; 4-Ethylguaiacol; 4-Ethyl-2-methoxyphenol; NSC 82313; 4-Ethylguaiacol; 4-ethyl-2-methoxyphenol; 4-Ethylguaiacol; 4-Ethyl-2-methoxyphenol; 4-乙基愈创木酚; 4-乙基-2-甲氧基苯酚

Database IDs

• CAS Number: 2785-89-9
• EC Number: 220-500-4
• MDL Number: MFCD00038714
• Beilstein Number: 2045329
• PubChem SID: 162219783; 24901079
• PubChem CID: 62465
• Chemspider ID: 56245
• FEMA ID: 2436
• Unique Ingredient Identifier: C9NFD83BJ5
• Wikipedia Title: 4-Ethylguaiacol
• Council of Europe Number: 176
• Flavis Number: 4.008

CALCULATED PROPERTIES

• Acid pKa: 10.300266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4699924
• LogD (pH = 7.4): 2.4694567
• Log P: 2.4699993
• Molar Refractivity: 44.1443 cm^3
• Polarizability: 17.053726 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: 15 °C(lit.); 15°C; 15°C
• Boiling Point: 230°C; 234-236 °C(lit.); 234–236 °C
• Flash Point: 107°C(225°F); 108 °C; 226.4 °F
• Density: 1.063 g/mL at 25 °C(lit.); 1.064
• Refractive Index: 1.5280; n20/D 1.528(lit.)
• Hydrophobicity(logP): 2.352
• Organoleptic: meaty; smoky

Safety Information

• European Hazard Symbols: _Xi; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37; S26 S37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5C6H3-2-(OCH3)OH

DETAILS

Sigma Aldrich - W243604

Packaging
Packaged in glass bottles