Name: 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
SKU: 57378-68-4

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Basic Information

Molecular Structure:
CAS No.:	57378-68-4
Name:	1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
Article Data:	5

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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Specification

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.