Basic information
- Name:
2-Butanone,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
- Superlist Name:
- Dihydro-beta-ionone
- CAS No.:
17283-81-7
- Molecular Structure:
- Formula:
- C13H22O
- Molecular Weight:
- 194.31
- Synonyms:
- 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone;7,8-Dihydro-b-ionone;Dihydro-b-ionone;a,b-Dihydro-b-ionone;b-7,8-Dihydroionone;b-Ionone, dihydro-;4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one;2-butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-;4-(2,6,6-Trimethylcyclohex-1-en-1-yl)butan-2-one;
- Density:
- 0.876 g/cm3
- Melting Point:
- 311 °C(lit.)
- Boiling Point:
- 263.546 °C at 760 mmHg
- Flash Point:
- 93.833 °C
- Hazard Symbols:
Xi; 
N- Risk Codes:
- 38-51/53
- Safety Description:
- 61 Details
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Specification
The 2-Butanone,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, with the CAS registry number 17283-81-7 and EINECS registry number 241-318-1, has the systematic name of 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one. It belongs to the following product categories: Alphabetical Listings; C-D; Flavors and Fragrances. And the molecular formula of the chemical is C13H22O.
The characteristics of 2-Butanone,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- are as followings: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.39; (4)ACD/LogD (pH 7.4): 4.39; (5)ACD/BCF (pH 5.5): 1272.99; (6)ACD/BCF (pH 7.4): 1272.99; (7)ACD/KOC (pH 5.5): 5808.09; (8)ACD/KOC (pH 7.4): 5808.09; (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: 1.452; (14)Molar Refractivity: 59.91 cm3; (15)Molar Volume: 221.8 cm3; (16)Polarizability: 23.75×10-24cm3; (17)Surface Tension: 26.3 dyne/cm; (18)Density: 0.875 g/cm3; (19)Flash Point: 93.8 °C; (20)Enthalpy of Vaporization: 50.14 kJ/mol; (21)Boiling Point: 263.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0102 mmHg at 25°C.
Uses of 2-Butanone,4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: It can react with bromoethene to produce 3-methyl-5-(2,6,6-trimethyl-cyclohex-1-enyl)-pent-1-en-3-ol. This reaction will need reagent Mg, and the menstruum tetrahydrofuran. The reaction time is 1 hour with temperature of 10°C, and the yield is about 80%.
You should be cautious while dealing with this chemical. It irritates to respiratory system, and it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Avoid release to the environment. Refer to special instructions safety data sheet.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C)CC/C1=C(/CCCC1(C)C)C
(2)InChI: InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
(3)InChIKey: QJJDNZGPQDGNDX-UHFFFAOYAV
