Benzoin Isobutyl Ether

CAT: 0127-OR1028320-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1028320-01Size:5 g

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CAS Number

22499-12-3

Synonyms

2- (2-methylpropoxy) -1,2-diphenylethanone

Purity

94%

Smiles

CC(C)COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2

Chemical Information

Benzoin isobutyl ether

CAS Number	22499-12-3
PubChem CID	90794
IUPAC Name	2-(2-methylpropoxy)-1,2-diphenylethanone
Molecular Formula	C18H20O2
Molecular Weight	268.3
XLogP	4.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	20
Formal Charge	0
Complexity	286

SMILES

CC(C)COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3

InChIKey

JMVZGKVGQDHWOI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22499-12-3

CID: 90794

Formula: C18H20O2

MW: 268.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.3
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	268.146329876
Monoisotopic Mass	268.146329876
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1012344-01	Benzoin Ethyl Ether
OR1012345-01	Benzoin Isopropyl Ether
OR1004116-01	Glycidyl isobutyl ether
OR1079018-01	Isobutyl Vinyl Ether (stabilized with Trihexylamine)
PC450241	1,1,2,2-Tetrafluoroethyl isobutyl ether
OR5452-01	Benzoin
BUP19111	Benzoin
BUP11821	Methyl benzoin
OR1029339-01	Isobutyl Valerate
OR1078843-01	Isobutyl Mercaptan