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Basic Information
CAS No.: 1728-46-7
Name: 2-tert-Butylcyclohexanone
Article Data: 51
Molecular Structure:
Molecular Structure of 1728-46-7 (2-tert-Butylcyclohexanone)
Formula: C10H18O
Molecular Weight: 154.252
Synonyms: Cyclohexanone,2-tert-butyl- (6CI,7CI,8CI);(?à)-2-tert-Butylcyclohexanone;2-(1,1-Dimethylethyl)cyclohexanone;Cyclohexanone,2-(1,1-dimethylethyl)-;Verdone;o-tert-Butylcyclohexanone;
EINECS: 217-043-8
Density: 0.911 g/cm3
Melting Point: 38.55°C
Boiling Point: 199.1 °C at 760 mmHg
Flash Point: 72.2 °C
Appearance: clear colorless to light yellow-greenish liquid
Hazard Symbols: IrritantXi
Safety: 23-24/25
PSA: 17.07000
LogP: 2.79180
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Chemistry

Molecule structure of 2-tert-Butylcyclohexanone (CAS NO.1728-46-7):

IUPAC Name: (2S)-2-tert-Butylcyclohexan-1-one 
Molecular Weight: 154.24932 g/mol
Molecular Formula: C10H18O 
Density: 0.911 g/cm3 
Boiling Point: 199.1 °C at 760 mmHg 
Flash Point: 72.2 °C
Index of Refraction: 1.456
Molar Refractivity: 45.99 cm3
Molar Volume: 169.1 cm3
Surface Tension: 31.3 dyne/cm 
Enthalpy of Vaporization: 43.53 kJ/mol
Vapour Pressure: 0.348 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 154.135765
MonoIsotopic Mass: 154.135765
Topological Polar Surface Area: 17.1
Heavy Atom Count: 11
Canonical SMILES: CC(C)(C)C1CCCCC1=O
Isomeric SMILES: CC(C)(C)[C@@H]1CCCCC1=O
InChI: InChI=1S/C10H18O/c1-10(2,3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKey: ZRYDPLOWJSFQAE-MRVPVSSYSA-N
EINECS: 217-043-8
Product Categories: C10; Carbonyl Compounds; Ketones

Safety Profile

Hazard Codes: IrritantXi
Safety Statements: 23-24/25 
S23:Do not breathe vapour. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
Hazard Note: Irritant

Specification

 2-tert-Butylcyclohexanone (CAS NO.1728-46-7) is also named as ortho-tert-Butylcyclohexanone ; 2-(1,1-Dimethylethyl)cyclohexanone ; Cyclohexanone, 2-(1,1-dimethylethyl)- . 2-tert-Butylcyclohexanone (CAS NO.1728-46-7) is clear colorless to light yellow-greenish liquid.