4-{4-[4-hydroxy(2,6-2H2)phenyl](2,2,5,5-2H4)hex-3-en-3-yl}(3,5-2H2)phenol

• ChemBase ID: 134934
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: c1cc(ccc1/C(=C(\c1ccc(cc1)O)/CC)/CC)O
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\CC)/c1ccc(cc1)O
• InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3
• InChIKey: RGLYKWWBQGJZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-hydroxy(2,6-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl}(3,5-^2H₂)phenol
• IUPAC Traditional name: 4-{4-[4-hydroxy(2,6-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl}(3,5-^2H₂)phenol
• Synonyms: Diethyl-1,1,1′,1′-d4-stilbestrol-3,3′,5,5′-d4 (mixture of E- and Z- forms); 二乙基-1,1,1′,1′-d4-己烯雌酚-3,3′,5,5′-d4（E 构型和 Z 构型混合物）

Database IDs

• PubChem SID: 162229209
• PubChem CID: 71308989

CALCULATED PROPERTIES

• Acid pKa: 9.129198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1937814
• LogD (pH = 7.4): 5.185866
• Log P: 5.193883
• Molar Refractivity: 83.2406 cm^3
• Polarizability: 32.146458 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169-172 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-61-36/37/38-51/53
• Safety Statements: 53-36/37/39-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H350-H360-H410
• GHS Precautionary statements: P201-P261-P273-P305 + P351 + P338-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 276.25 by atom % calculation
• Empirical Formula (Hill Notation): C18D8H12O2

DETAILS

Sigma Aldrich - 614289

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.