methyl 2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate

• ChemBase ID: 144490
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: COc1cc(cc(c1O)C(=O)OC)CC=C
• Canonical SMILES: C=CCc1cc(OC)c(c(c1)C(=O)OC)O
• InChI: InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3
• InChIKey: LYSUGZLJKRSLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate
• IUPAC Traditional name: methyl 2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate
• Synonyms: Methyl 5-allyl-3-methoxysalicylate; Methyl 5-allyl-2-hydroxy-3-methoxybenzoate; 5-烯丙基-3-甲氧基水杨酸甲酯

Database IDs

• CAS Number: 85614-43-3
• EC Number: 287-929-7
• MDL Number: MFCD04038819
• PubChem SID: 162238704; 24883687
• PubChem CID: 3020842

CALCULATED PROPERTIES

• Acid pKa: 10.243453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.264049
• LogD (pH = 7.4): 3.26344
• Log P: 3.264057
• Molar Refractivity: 60.8147 cm^3
• Polarizability: 23.166082 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH2=CHCH2C6H2(OCH3)(OH)CO2CH3

DETAILS

Sigma Aldrich - 652059

Packaging
25, 100 g in glass bottle