2,6-dimethoxy-4-(prop-2-en-1-yl)phenol

• ChemBase ID: 109746
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: COc1cc(CC=C)cc(OC)c1O
• Canonical SMILES: COc1cc(CC=C)cc(c1O)OC
• InChI: InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3
• InChIKey: FWMPKHMKIJDEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2,6-dimethoxy-4-(prop-2-en-1-yl)phenol
• Synonyms: 4-ALLYL-2,6-DIMETHOXYPHENOL; 4-Allyl-2,6-dimethoxyphenol; 4-烯丙基-2,6-二甲氧基苯酚

Database IDs

• CAS Number: 6627-88-9
• EC Number: 229-600-2
• MDL Number: MFCD00008655
• PubChem SID: 24890724; 24901834; 162095187
• PubChem CID: 226486
• FEMA ID: 3655
• Council of Europe Number: 11214
• Flavis Number: 4.051

CALCULATED PROPERTIES

• Acid pKa: 9.335853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4528458
• LogD (pH = 7.4): 2.4479399
• Log P: 2.4529088
• Molar Refractivity: 55.2526 cm^3
• Polarizability: 21.249187 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169 °C/11 mmHg(lit.); 168-169°C/11mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.092; 1.092 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.548(lit.)
• Organoleptic: meaty

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90%; 98%
• Grade: NI; technical grade
• Linear Formula: H2C=CHCH2C6H2(OCH3)2OH

DETAILS

MP Biomedicals - 05212416

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A31601

Packaging
5 g in glass bottle

Sigma Aldrich - W365505

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle