Benzenepropanol,4-(...

Benzenepropanol,4-(1,1-dimethylethyl)-b-methyl-(CAS No. 56107-04-1)

Benzenepropanol,4-(1,1-dimethylethyl)-b-methyl-(CAS No. 56107-04-1)

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Benzenepropanol,4-(1,1-dimethylethyl)-b-methyl- Benzenepropanol,4-(1,1-dimethylethyl)-b-methyl-(CAS No. 56107-04-1) 56107-04-1

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
Benzenepropanol,4-(1,1-dimethylethyl)-b-methyl-
【Iupac name】
3-(4-tert-butylphenyl)-2-methylpropan-1-ol
【CAS Registry number】
56107-04-1
【Synonyms】
1-Propanol,3-(p-tert-butylphenyl)-2-methyl- (7CI)
3-(4-tert-Butylphenyl)-2-methyl-1-propanol
NSC 20782
【EINECS(EC#)】
259-996-2
【Molecular Formula】
C14H22 O (Products with the same molecular formula)
【Molecular Weight】
206.32388
【Inchi】
InChI=1/C14H22O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11,15H,9-10H2,1-4H3
【Canonical SMILES】
CC(CC1=CC=C(C=C1)C(C)(C)C)CO
【MOL File】
56107-04-1.mol
Chemical and Physical Properties
【Density】
0.938g/cm3
【Boiling Point】
302.4°C at 760 mmHg
【Refractive Index】
1.502
【Flash Point】
114.8°C
【Computed Properties】
Molecular Weight:206.32388 [g/mol]
Molecular Formula:C14H22O
XLogP3-AA:4
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:4
Exact Mass:206.167065
MonoIsotopic Mass:206.167065
Topological Polar Surface Area:20.2
Heavy Atom Count:15
Formal Charge:0
Complexity:172
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
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:23

 

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