4-[4-(4-Methoxyphenyl)hex-3-en-3-yl]phenol
Basic information
- CAS
7773-60-6- Standard SMILES
CCC(=C(CC)c1ccc(OC)cc1)c1ccc(O)cc1- InChIKey
CKMDPZMWUZDKAI-UHFFFAOYSA-N- Molecular formula
- C19H22O2
- Average molar mass
- 282.4 g/mol
- Monoisotopic mass
- 282.16197994
Names & identifiers
- Preferred name
- 4-[4-(4-Methoxyphenyl)hex-3-en-3-yl]phenol
- IUPAC
- 4-[4-(4-methoxyphenyl)hex-3-en-3-yl]phenol
- English name
- diethylstilbestrol monomethyl ether
- Molecular formula
- C19H22O2
- Molecular weight
- 282.38
Names & synonyms
SCHEMBL2277370Nsc16971MestilbolDiethylstilbestrol monomethyl ether CRS4-[4-(4-methoxyphenyl)hex-3-en-3-yl]phenolPhenol, 4-[1-ethyl-2-(4-methoxyphenyl)-1-butenyl]-Phenol, 4-[1-ethyl-2-(4-methoxyphenyl)-1-buten-1-yl]-
Database identifiers
- CAS
7773-60-6- PubChem CID
- 12455
- DTXSID
DTXSID7022469
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 117.5 °C · 117.5°C
- Boiling point
- 384.99 °C · 384.99°C (rough estimate)
- Density
- 1.0378 · 1.0378 (rough estimate)
- refractive index
- 1.551 · 1.5510 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 9.55 · 9.55±0.15(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+
- InChIKey
- CKMDPZMWUZDKAI-VHEBQXMUSA-N
- SMILES
- O(C)c1ccc(cc1)\C(=C(/CC)\c2ccc(cc2)O)\CC
- FDA UNII
- 44 U12UW5N · N44U12UW5N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335-H360FD-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Repr. 1BSkin Irrit. 2STOT SE 3
- Precautionary statements
- P201-P202-P273-P302+P352-P305+P351+P338-P308+P313
Chemistry & industry
Applications
UsesDiethylstilbestrol monomethyl ether EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
Additional notes
DefinitionChEBI: Diethylstilbestrol monomethyl ether is a stilbenoid.
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