2,2,4-trimethyl-3-(...

2,2,4-trimethyl-3-(propan-2-yl)pentan-3-ol(CAS No. 5457-41-0)

2,2,4-trimethyl-3-(propan-2-yl)pentan-3-ol(CAS No. 5457-41-0)

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Keywords

3-Pentanol, 3-isopropyl-2,2,4-trimethyl- 5457-41-0 98%

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  • Appearance:Solid
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Details:

【Name】
2,2,4-trimethyl-3-(propan-2-yl)pentan-3-ol
【Iupac name】
2,2,4-trimethyl-3-propan-2-ylpentan-3-ol
【CAS Registry number】
5457-41-0
【Synonyms】
3-Pentanol, 3-isopropyl-2,2,4-trimethyl-
【Molecular Formula】
C11H24O (Products with the same molecular formula)
【Molecular Weight】
172.3077
【Inchi】
InChI=1/C11H24O/c1-8(2)11(12,9(3)4)10(5,6)7/h8-9,12H,1-7H3
【Canonical SMILES】
CC(C)C(C(C)C)(C(C)(C)C)O
【MOL File】
5457-41-0.mol
Chemical and Physical Properties
【Density】
0.826g/cm3
【Boiling Point】
188.6°C at 760 mmHg
【Refractive Index】
1.434
【Flash Point】
70.8°C
【Computed Properties】
Molecular Weight:172.30766 [g/mol]
Molecular Formula:C11H24O
XLogP3-AA:3.8
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:3
Exact Mass:172.182715
MonoIsotopic Mass:172.182715
Topological Polar Surface Area:20.2
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
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:3

 

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