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4-tert-Butylphenethanol

CAT: 0572-TRC-B540680-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B540680-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5406-86-0
Hazard Statement
Harmful if swallowed.
Smiles
CC(C)(C)c1ccc(CCO)cc1
Molecular Formula
C12 H18 O
Molecular Weight
178.27
InChI
InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
Additionnal Information
IUPAC name: 2-(4-tert-butylphenyl)ethanol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

p-tert-Butylphenethyl alcohol
CAS Number5406-86-0
PubChem CID79410
IUPAC Name2-(4-tert-butylphenyl)ethanol
Molecular FormulaC12H18O
Molecular Weight178.27
XLogP3.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity138
SMILES
CC(C)(C)C1=CC=C(C=C1)CCO
InChI
InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
InChIKey
NZGMMENPUKHODD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-tert-Butylphenethyl alcohol
CAS: 5406-86-0
CID: 79410
Formula: C12H18O
MW: 178.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.27
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass178.135765193
Monoisotopic Mass178.135765193
Topological Polar Surface Area20.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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