2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

• ChemBase ID: 85832
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: Oc1cc(ccc1OCC)/C=C/C
• Canonical SMILES: CCOc1ccc(cc1O)/C=C/C
• InChI: InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3
• InChIKey: RADIRXJQODWKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol; 2-ethoxy-5-(prop-1-en-1-yl)phenol
• IUPAC Traditional name: 2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol; 2-ethoxy-5-(prop-1-en-1-yl)phenol
• Synonyms: Propenylguaethol; trans-2-Ethoxy-5-(1-propenyl)phenol; PROPENYLGUAETHOL; 2-ethoxy-5-prop-1-enylphenol; 丙烯基乙基愈创木酚; 反式-2-乙氧基-5-(1-丙烯基)苯酚

Database IDs

• CAS Number: 94-86-0
• EC Number: 202-370-0
• MDL Number: MFCD00009283
• PubChem SID: 24853639; 162072948
• PubChem CID: 5354280

CALCULATED PROPERTIES

• Acid pKa: 9.843463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9921346
• LogD (pH = 7.4): 2.9906032
• Log P: 2.9921544
• Molar Refractivity: 54.6105 cm^3
• Polarizability: 20.653252 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.)

Safety Information

• RTECS: SL3850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: C2H5OC6H3(CH=CHCH3)OH

DETAILS

MP Biomedicals - 05218179

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 227544

Packaging
50 g in poly bottle