4-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]propan-2-yl}-2-(prop-2-en-1-yl)phenol

• ChemBase ID: 145633
• Molecular Formular: C21H24O2
• Molecular Mass: 308.41406
• Monoisotopic Mass: 308.17763001
• SMILES: CC(C)(c1ccc(c(c1)CC=C)O)c1ccc(c(c1)CC=C)O
• Canonical SMILES: C=CCc1cc(ccc1O)C(c1ccc(c(c1)CC=C)O)(C)C
• InChI: InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3
• InChIKey: WOCGGVRGNIEDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]propan-2-yl}-2-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 4-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]propan-2-yl}-2-(prop-2-en-1-yl)phenol
• Synonyms: 2,2′-Diallylbisphenol A; 2,2′-二烯丙基双酚 A

Database IDs

• CAS Number: 1745-89-7
• EC Number: 217-121-1
• MDL Number: MFCD00191977
• PubChem SID: 24865869; 162239838
• PubChem CID: 74457

CALCULATED PROPERTIES

• Acid pKa: 9.09944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.242008
• LogD (pH = 7.4): 6.2335353
• Log P: 6.242117
• Molar Refractivity: 107.8497 cm^3
• Polarizability: 37.18967 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.587(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-43
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 85%
• Grade: technical grade
• Impurities: <2% ethyl acetate
• Linear Formula: (CH3)2C[C6H3(CH2CH=CH2)OH]2

DETAILS

Sigma Aldrich - 413526

Packaging
25, 100 mL in glass bottle