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CAS No.: | 57378-68-4 |
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Name: | 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-one |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C13H20O |
Molecular Weight: | 192.301 |
Synonyms: | delta-Damascone;1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one;Damascone, delta-; |
EINECS: | 260-709-8 |
Density: | 0.89 g/cm3 |
Boiling Point: | 263.6 °C at 760 mmHg |
Flash Point: | 103.7 °C |
PSA: | 17.07000 |
LogP: | 3.37000 |
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The CAS register number of 2-Buten-1-one,1-(2,6,6-trimethyl-3-cyclohexen-1-yl)- is 57378-68-4. It also can be called as 1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one and the IUPAC name about this chemical is (E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one. The molecular formula about this chemical is C13H20O and the molecular weight is 192.2973.
Physical properties about 2-Buten-1-one,1-(2,6,6-trimethyl-3-cyclohexen-1-yl)- are: (1)ACD/LogP: 3.83; (2)#H bond acceptors: 1; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 17.07Å2; (5)Index of Refraction: 1.465; (6)Molar Refractivity: 59.83 cm3; (7)Molar Volume: 216 cm3; (8)Polarizability: 23.71x10-24cm3; (9)Surface Tension: 27.2 dyne/cm; (10)Flash Point: 103.7 °C; (11)Enthalpy of Vaporization: 50.14 kJ/mol; (12)Boiling Point: 263.6 °C at 760 mmHg; (13)Vapour Pressure: 0.0102 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/C=C/C)C1C(\C=C/CC1(C)C)C
(2)InChI: InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+
(3)InChIKey: XEJGJTYRUWUFFD-FNORWQNLBR
(4)Std. InChI: InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+
(5)Std. InChIKey: XEJGJTYRUWUFFD-FNORWQNLSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1821mg/kg (1821mg/kg) | Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980. |