4-tert-Amylphenol

CAT: 0127-OR925301-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR925301-01Size:100 g

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CAS Number

80-46-6

MDL Number

MFCD00002369

Purity

98%

Smiles

CCC(C)(C)c1ccc(O)cc1

Chemical Information

4-tert-Pentylphenol

P-tert-Amylphenol is an alkylbenzene.

CAS Number	80-46-6
PubChem CID	6643
IUPAC Name	4-(2-methylbutan-2-yl)phenol
Molecular Formula	C11H16O
Molecular Weight	164.24
XLogP	3.9
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	132

SMILES

CCC(C)(C)C1=CC=C(C=C1)O

InChI

InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

InChIKey

NRZWYNLTFLDQQX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80-46-6

CID: 6643

Formula: C11H16O

MW: 164.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.24
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	164.120115130
Monoisotopic Mass	164.120115130
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	132
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes