AG008TE0

1092536-54-3 | 4-Benzyloxy-3,3-dimethylbut-1-yne

AG008TE0

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CAS Number	1092536-54-3
Catalog Number	AG008TE0(AGN-PC-0WCJAG)
Chemical Name	4-Benzyloxy-3,3-dimethylbut-1-yne
EC Number	811-585-4
IUPAC Name	2,2-dimethylbut-3-ynoxymethylbenzene
InChI	InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3
InChI Key	VKHWQJGOWVVAHW-UHFFFAOYSA-N
MDL Number	MFCD23106327
Molecular Formula	C13H16O
Molecular Weight	188.2655
SMILES	C(C1=CC=CC=C1)OCC(C#C)(C)C
Synonyms	4-Benzyloxy-3,3-dimethylbut-1-yne, 1092536-54-3, {[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene, (((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene, SCHEMBL350845, Benzene, [[(2,2-dimethyl-3-butyn-1-yl)oxy]methyl]-, VKHWQJGOWVVAHW-UHFFFAOYSA-N, CS-M2008, 3279AH, MFCD23106327, ZINC95644217, 2,2-dimethylbut-3-ynoxymethylbenzene, Benzyl(2,2-dimethyl-3-butynyl) ether, PB37835, SB10661, AS-33815, ((2,2-dimethylbut-3-ynyloxy)methyl)benzene, [[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene, Benzene,[[(2,2-diMethyl-3-butyn-1-yl)oxy]Methyl]-, C13H16O,

Complexity	203
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	188.12g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	188.27g/mol
Monoisotopic Mass	188.12g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	9.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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