4-(2-hydroxyethyl)-2-methoxyphenol

• ChemBase ID: 104841
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: COc1c(O)ccc(CCO)c1
• Canonical SMILES: OCCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
• InChIKey: XHUBSJRBOQIZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-2-methoxyphenol
• IUPAC Traditional name: homovanillyl alcohol
• Synonyms: 4-Hydroxy-3-methoxyphenethyl alcohol; Homovanillyl alcohol; 4-Hydroxy-3-methoxyphenethanol; 4-Hydroxy-3-methoxyphenethanol; HOMOVANILLYL ALCOHOL; 4-Hydroxy-3-methoxyphenethanol, 4-Hydroxy-3-methoxyphenethyl alcohol; Homovanillic alcohol; MOPET; 3-Methoxy-4-hydroxyphenylethanol; 3-Methoxy-4-hydroxyphenethyl alcohol; 3-甲氧基-4-羟基苯乙醇; 4-羟基-3-甲氧基苯乙醇; 高香草醇

Database IDs

• CAS Number: 2380-78-1
• EC Number: 219-175-1
• MDL Number: MFCD00002903
• PubChem SID: 24848920; 162091733
• PubChem CID: 16928
• Chemspider ID: 16039
• Wikipedia Title: Homovanillyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 10.185384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0333117
• LogD (pH = 7.4): 1.0326139
• Log P: 1.0333207
• Molar Refractivity: 46.073 cm^3
• Polarizability: 17.683191 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.); 40–42 °C
• Flash Point: 113 °C; 113 °C; 235.4 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38; R36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39; S26 S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: HOC6H3(OCH3)CH2CH2OH

DETAILS

MP Biomedicals - 02157390

(4-Hydroxy-3-methoxyphenethanol)

Sigma Aldrich - 148830

Packaging
2.5, 10 g in glass bottle