Benzene,1-(1,1-dimethylethyl)-4-methoxy- 5396-38-3

Details:

【Name】
Benzene,1-(1,1-dimethylethyl)-4-methoxy-
【Iupac name】
1-tert-butyl-4-methoxybenzene
【CAS Registry number】
5396-38-3
【Synonyms】
4-(1,1-Dimethylethyl)anisole
Anisole,p-tert-butyl- (6CI,7CI,8CI)
4-tert-Butylanisole
4-tert-Butylmethoxybenzene
4-tert-Butylphenyl methyl ether
Methyl 4-tert-butylphenyl ether
p-Methoxy-tert-butylbenzene
p-tert-Butylanisole
p-tert-Butylphenyl methylether
1-tert-Butyl-4-methoxybenzene
【EINECS(EC#)】
226-412-2
【Molecular Formula】
C11H16O (Products with the same molecular formula)
【Molecular Weight】
164.24
【Inchi】
InChI=1/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
【InChIKey】
MCUPBIBNSTXCPQ-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)(C)C1=CC=C(C=C1)OC
【MOL File】
5396-38-3.mol
Chemical and Physical Properties
【Density】
801.5
【Melting Point】
18°C
【Boiling Point】
80°C 1,5mm
【Refractive Index】
n20/D 1.503(lit.)
【Flash Point】
94℃
【Computed Properties】
Molecular Weight:164.24414 [g/mol]
Molecular Formula:C11H16O
XLogP3:4
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:164.120115
MonoIsotopic Mass:164.120115
Topological Polar Surface Area:9.2
Heavy Atom Count:12
Formal Charge:0
Complexity:126
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:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1
Safety and Handling
【Hazard Codes】
Xi
【Risk Statements】
R11
【Safety Statements 】
S24/25
【Transport】
3271