2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase ID: 145275
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: COc1cccc(c1O)CC=C
• Canonical SMILES: C=CCc1cccc(c1O)OC
• InChI: InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3
• InChIKey: LREHGXOCZVBABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2-methoxy-6-(prop-2-en-1-yl)phenol
• Synonyms: 2-Allyl-6-methoxyphenol; o-Eugenol; 2-甲氧基-6-烯丙基苯酚; o-丁子香酚

Database IDs

• CAS Number: 579-60-2
• EC Number: 209-444-1
• MDL Number: MFCD00192169
• PubChem SID: 162239483; 24864347
• PubChem CID: 347577

CALCULATED PROPERTIES

• Acid pKa: 9.788641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6105578
• LogD (pH = 7.4): 2.6088207
• Log P: 2.61058
• Molar Refractivity: 48.7894 cm^3
• Polarizability: 18.733328 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.068 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCH2C6H3(OCH3)OH

DETAILS

Sigma Aldrich - 390828

Packaging
1 g in glass bottle