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81786-73-4

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Basic Information
CAS No.: 81786-73-4
Name: ACETYL DIISOAMYLENE
Molecular Structure:
Molecular Structure of 81786-73-4 (ACETYL DIISOAMYLENE)
Formula: C12H22O
Molecular Weight: 182.3025
Synonyms: 3-Hepten-2-one,3,4,5,6,6-pentamethyl-, (Z)-;Acetyldiisoamylene;
EINECS: 279-822-9
Density: 0.838 g/cm3
Boiling Point: 246.2 °C at 760 mmHg
Flash Point: 99.9 °C
Appearance: colourless to pale yellow liquid
Hazard Symbols: IrritantXi
PSA: 17.07000
LogP: 3.59400
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Specification

The 3-Hepten-2-one,3,4,5,6,6-pentamethyl-, (3Z)-, with the CAS registry number 81786-73-4, is also known as 3-Hepten-2-one,3,4,5,6,6-pentamethyl-, (Z)-. Its EINECS registry number is 279-822-9. This chemical's molecular formula is C12H22O and molecular weight is 182.3. What's more, its IUPAC name is called (Z)-3,4,5,6,6-Pentamethylhept-3-en-2-one.

Physical properties about 3-Hepten-2-one,3,4,5,6,6-pentamethyl-, (3Z)- are: (1) ACD/LogP: 3.77; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.77; (4) ACD/LogD (pH 7.4): 3.77; (5) ACD/BCF (pH 5.5): 434.79; (6) ACD/BCF (pH 7.4): 434.79; (7) ACD/KOC (pH 5.5): 2692.06; (8) ACD/KOC (pH 7.4): 2692.06; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 17.07 Å2; (13) Index of Refraction: 1.44; (14) Molar Refractivity: 57.34 cm3; (15) Molar Volume: 217.3 cm3; (16) Surface Tension: 25.1 dyne/cm; (17) Density: 0.838 g/cm3; (18)Flash Point: 99.9 °C; (19) Enthalpy of Vaporization: 48.33 kJ/mol; (20) Boiling Point: 246.2 °C at 760 mmHg; (21) Vapour Pressure: 0.0275 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(/C(=C(/C(C(C)(C)C)C)C)C)C
(2) InChI: InChI=1/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3/b9-8+
(3) InChIKey: IXIYWQIFBRZMNR-CMDGGOBGBP