ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate

• ChemBase ID: 137708
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOC(=O)Cc1ccc(c(c1)OC)O
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3
• InChIKey: AWPMWZHWVKXADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
• Synonyms: Ethyl 4-hydroxy-3-methoxyphenylacetate; Ethyl homovanillate; 4-羟基-3-甲氧基苯基乙酸乙酯; 高香兰酸乙酯

Database IDs

• CAS Number: 60563-13-5
• EC Number: 262-298-0
• MDL Number: MFCD00009180
• PubChem SID: 162231970; 24851854
• PubChem CID: 108965

CALCULATED PROPERTIES

• Acid pKa: 9.936354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6524438
• LogD (pH = 7.4): 1.6512066
• Log P: 1.6524595
• Molar Refractivity: 55.3274 cm^3
• Polarizability: 21.603207 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47 °C(lit.)
• Boiling Point: 180-185 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Linear Formula: HOC6H3(OCH3)CH2CO2C2H5

DETAILS

Sigma Aldrich - 197971

Packaging
1 g in glass bottle