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| CAS No.: | 43052-87-5 |
|---|---|
| Name: | 1-(2,6,6-Trimethyl-cyclohex-2-enyl)-but-2-en-1-one |
| Molecular Structure: | |
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| Formula: | C13H20O |
| Molecular Weight: | 192.301 |
| Synonyms: | 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one;2,6,6-Trimethyl-1-crotonyl-2-cyclohexene;a-Damascone; |
| Density: | 0.898 g/cm3 |
| Boiling Point: | 267.1 °C at 760 mmHg |
| Flash Point: | 105.7 °C |
| PSA: | 17.07000 |
| LogP: | 3.51410 |
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Specification
The 1-(2,6,6-Trimethyl-cyclohex-2-enyl)-but-2-en-1-one with the cas number 43052-87-5 is also called 2-Buten-1-one,1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-. The IUPAC name is (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one. Its molecular formula is C13H20O. This chemical is used in skin testing for immune competence.
The properties of the chemical are: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.471; (8)Molar Refractivity: 59.82 cm3; (9)Molar Volume: 214 cm3; (10)Polarizability: 23.71×10-24cm3; (11)Surface Tension: 27.9 dyne/cm; (12)Enthalpy of Vaporization: 50.51 kJ/mol; (13)Vapour Pressure: 0.0083 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/C=C/C)C1C(=C/CCC1(C)C)\C
(2)InChI: InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+
(3)InChIKey: CRIGTVCBMUKRSL-FNORWQNLBZ