AG003PIE

6898-97-1 | 4,4'-(Hex-3-ene-3,4-diyl)diphenol

AG003PIE

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CAS Number	6898-97-1
Catalog Number	AG003PIE(AGN-PC-0BSKKQ)
Chemical Name	4,4'-(Hex-3-ene-3,4-diyl)diphenol
IUPAC Name	4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
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
InChI Key	RGLYKWWBQGJZGM-UHFFFAOYSA-N
MDL Number	MFCD00002373
Molecular Formula	C18H20O2
Molecular Weight	268.3502
SMILES	CCC(C1=CC=C(O)C=C1)=C(C2=CC=C(O)C=C2)CC
Synonyms	cis-Diethyl Stilbestrol, 6898-97-1, (Z,E)-Diethylstilbestrol, Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, 4,4'-(Hex-3-ene-3,4-diyl)diphenol, cis-Diethylstilbestrol, DSSTox_CID_20770, DSSTox_RID_79594, DSSTox_GSID_40770, CCRIS 9140, Stilbesterol, DES, 4,4'-hex-3-ene-3,4-diyldiphenol, Diethylstilbestrol BP, 22610-99-7, CAS-6898-97-1, AI3-17297, 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol, C18H20O2, NCGC00090749-04, 4,4'-(3-HEXENE-3,4-DIYL)DIPHENOL, Diethylstilbestrol,(S), Spectrum_000940, Prestwick0_000756, Prestwick1_000756, Spectrum2_000148, Spectrum3_000391, Spectrum4_000512, ACMC-209o5h, AC1L1F2K, Oprea1_042748, KBioGR_001083, KBioSS_001420, KSC491C7P, DivK1c_000519, cpd w/o stereochem designation, SPBio_000256, SPBio_002711, CHEMBL2135534, DTXSID3040770, CTK3J1177, CTK6C6263, CTK8F8699, KBio1_000519, KBio2_001420, KBio2_003988, KBio2_006556, KBio3_001421, NINDS_000519, HMS3655E18, KS-00000G1O, Tox21_111005, ANW-35571, AKOS025401352, Tox21_111005_1, DB00255, MCULE-1184803692, KS-0000113R, KS-000046H0, NCGC00090749-11, NCGC00090749-12, NCGC00188969-02, AC-12170, AK113608, BC204149, Diethylstilbestrol,mixture of cis and trans, LS-176713, (Z)-4,4'-(hex-3-ene-3,4-diyl)diphenol, FT-0603236, FT-0624909, FT-0666798, A23912, Z2197067559, diethylstilbestrol, Diethylstilbesterol, Stilboestrol, cis-Des, Dietilestilbestrol, Diethylstillbestrol, Diethylstilboesterol, E-Diethylstilbestrol, trans-Diethylstilbestrol, trans-Diethylstilbesterol, cis-Diethylstilbesterol, trans-Diethylstilboesterol, Rcra waste number U089, CID3054, 56-53-1, Percutatrine oestrogenique iscovesco, 3,4-Bis(p-hydroxyphenyl)-3-hexene, C18-H20-O2, (E)-3,4-Bis(4-hydroxyphenyl)-3-hexene, 4,4'-Dihydroxy-alpha,beta-diethylstilbene, (E)-4,4'-(hex-3-ene-3,4-diyl)diphenol, cis-alpha,alpha'-Diethyl-4,4'-stilbenediol, alpha,alpha'-Diethyl-(E)-4,4'-stilbenediol, 4,4'-Stilbenediol, .alpha.,.alpha.'-diethyl-, trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol, (Z)-4,4'-(1,2-Diethyl-1,2-ethylenediyl)bisphenol, 4,4'-Stilbenediol, .alpha.,.alpha.'-diethyl-, (Z)-, Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (Z)-, Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (Z)-, Phenol, 4,4'-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-, Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (Z)- (9CI), DES,

Complexity	286
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	268.146g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	268.356g/mol
Monoisotopic Mass	268.146g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	1
XLogP3	5.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H319-H335-H350-H360-H410
Packing Group	Ⅲ
Precautionary statements	P201-P261-P273-P305+P351+P338-P308+P313-P501
UN Code	UN 3077

Certificate of Analysis

Lot Number