AG003KCK

6807-17-6 | 4,4'-(1,3-DIMETHYLBUTYLIDENE)DIPHENOL

AG003KCK

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CAS Number	6807-17-6
Catalog Number	AG003KCK(AGN-PC-0JLT4M)
Chemical Name	4,4'-(1,3-DIMETHYLBUTYLIDENE)DIPHENOL
EC Number	401-720-1
IUPAC Name	4-[2-(4-hydroxyphenyl)-4-methylpentan-2-yl]phenol
InChI	InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3
InChI Key	VHLLJTHDWPAQEM-UHFFFAOYSA-N
MDL Number	MFCD00027300
Molecular Formula	C18H22O2
Molecular Weight	270.3661
NSC Number	73727
SMILES	CC(C1=CC=C(O)C=C1)(C2=CC=C(O)C=C2)CC(C)C
UNII	J1B7N5N4M7
Synonyms	6807-17-6, 4,4'-(1,3-Dimethylbutylidene)diphenol, 4,4'-(4-methylpentane-2,2-diyl)diphenol, Phenol, 4,4'-(1,3-dimethylbutylidene)bis-, UNII-J1B7N5N4M7, 4-[2-(4-hydroxyphenyl)-4-methylpentan-2-yl]phenol, 4,4'-(1,3-Dimethylbutylidene)bisphenol, 2,2-Bis(4-hydroxyphenyl)-4-methylpentane, AI3-50870, J1B7N5N4M7, 2,2-bis(4'-hydroxyphenyl)-4-methylpentane, DSSTox_CID_9282, DSSTox_RID_78747, DSSTox_GSID_29282, CAS-6807-17-6, NSC73727, ACMC-209o1r, EC 401-720-1, AC1Q1P3R, AC1Q7A5P, SCHEMBL52004, AC1L30Y3, CHEMBL3181983, DTXSID8029282, CTK2F5117, VHLLJTHDWPAQEM-UHFFFAOYSA-, VHLLJTHDWPAQEM-UHFFFAOYSA-N, ZINC393983, KS-000014DJ, Tox21_202128, Tox21_303608, ANW-35437, MFCD00020176, NSC-73727, AKOS015841705, 4,4-(1,3-dimethylbutylidene)diphenol, CD-1762, MCULE-9252487312, NCGC00249172-01, NCGC00257269-01, NCGC00259677-01, AK167020, ZB012316, LS-183952, TR-022790, D3267, FT-0698816, X4355, 2,2-bis(4-hydroxy-phenyl)-4-methyl-pentane, InChI=1/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3, 4,4-isobutylethylidenediphenol, AP-5, C18H22O2, CID81259, AR-1F7422, C18-H22-O2, 2,2-bis(4-hydroxyphenyl)-4-methyl-n-pentane, 68891-96-3,

Complexity	262
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	270.162g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	270.372g/mol
Monoisotopic Mass	270.162g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H319-H360-H410
Packing Group	Ⅲ
Precautionary statements	P201-P202-P264-P273-P280-P305+P351+P338+P337+P313-P308+P313-P391-P405-P501
UN Code	UN 3077

Certificate of Analysis

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