2-(3,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 88813
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: OCCc1ccc(c(c1)OC)OC
• Canonical SMILES: OCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H14O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3
• InChIKey: SRQAJMUHZROVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)ethanol
• Synonyms: 2-(3,4-Dimethoxyphenyl)ethan-1-ol; 4-(2-Hydroxyethyl)catechol dimethyl ether; 3,4-Dimethoxyphenethyl alcohol; 3,4-Dimethoxybenzeneethanol; 3,4-Dimethoxyphenethyl alcohol; Homoveratryl alcohol; 2-(3,4-Dimethoxyphenyl)ethanol; 3,4-Diethoxyphenethyl alcohol; 3,4-二甲氧基苯乙醇; 高藜芦醇; 2-(3,4-二甲氧苯基)乙醇

Database IDs

• CAS Number: 7417-21-2
• EC Number: 231-032-5
• MDL Number: MFCD00002894
• Beilstein Number: 909742
• PubChem SID: 24851841; 162075718
• PubChem CID: 81911

CALCULATED PROPERTIES

• Acid pKa: 15.886208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1792147
• LogD (pH = 7.4): 1.1792147
• Log P: 1.1792147
• Molar Refractivity: 50.5553 cm^3
• Polarizability: 19.590702 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 45-49°C; 46-49 °C(lit.)
• Boiling Point: 172-174 °C/17 mmHg(lit.); 172-174°C/17mm; 172-174°C/17mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3CH2CH2OH

DETAILS

Sigma Aldrich - 197653

Packaging
10, 50 g in glass bottle