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p-(tert-butyl)benzyl acetate(CAS No. 67364-88-9)

p-(tert-butyl)benzyl acetate C13H18O2 (cas 67364-88-9) Molecular Structure

67364-88-9 Structure

Identification and Related Records

【Name】
p-(tert-butyl)benzyl acetate
【CAS Registry number】
67364-88-9
【Synonyms】
p-(tert-butyl)benzyl acetate
1-(Acetoxymethyl)-4-tert-butylbenzene
4-(1,1-Dimethylethyl)benzenemethanol acetate
Acetic acid 4-tert-butylbenzyl ester
Acetic acid, p-(tert-butyl)benzyl ester
Benzenemethanol, 4-(1,1-dimethylethyl)-, 1-acetate
Benzenemethanol, 4-(1,1-dimethylethyl)-, acetate
Einecs 266-669-8
【EINECS(EC#)】
266-669-8
【Molecular Formula】
C13H18O2 (Products with the same molecular formula)
【Molecular Weight】
206.28082
【Inchi】
InChI=1/C13H18O2/c1-10(14)15-9-11-5-7-12(8-6-11)13(2,3)4/h5-8H,9H2,1-4H3
【Canonical SMILES】
CC(=O)OCC1=CC=C(C=C1)C(C)(C)C
【MOL File】
67364-88-9.mol

Chemical and Physical Properties

【Density】
0.987g/cm3
【Boiling Point】
265.8°C at 760 mmHg
【Refractive Index】
1.491
【Flash Point】
97°C
【Computed Properties】
Molecular Weight:206.28082 [g/mol]
Molecular Formula:C13H18O2
XLogP3:3.7
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:4
Exact Mass:206.13068
MonoIsotopic Mass:206.13068
Topological Polar Surface Area:26.3
Heavy Atom Count:15
Formal Charge:0
Complexity:207
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 Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:8

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