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1,3-Cyclohexanedione,2-acetyl-5,5-dimethyl-

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Name

1,3-Cyclohexanedione,2-acetyl-5,5-dimethyl-

EINECS N/A
CAS No. 1755-15-3 Density 1.077 g/cm3
PSA 51.21000 LogP 1.14980
Solubility N/A Melting Point 36 °C
Formula C10H14O3 Boiling Point 307.4 °C at 760 mmHg
Molecular Weight 182.219 Flash Point 128.8 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1755-15-3 (2-ACETYLDIMEDONE) Hazard Symbols IrritantXi
Synonyms

2-Acetyl-5,5-dimethyl-1,3-cyclohexanedione;2-Acetyldimedone;2-acetyl-5,5-dimethylcyclohexane-1,3-dione;1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-;2-Acetyl-5,5-dimethyl-1,3-cyclohexanedione;Cyclohexane-1,3-dione, 2-acetyl-5,5-dimethyl-;

Article Data 28

1,3-Cyclohexanedione,2-acetyl-5,5-dimethyl- Specification

The 1,3-Cyclohexanedione,2-acetyl-5,5-dimethyl-, with the CAS registry number 1755-15-3, has the systematic name of 2-acetyl-5,5-dimethylcyclohexane-1,3-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H14O3.

The characteristics of 1,3-Cyclohexanedione,2-acetyl-5,5-dimethyl- are as followings: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.57; (4)ACD/LogD (pH 7.4): -2.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.21 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 46.45 cm3; (15)Molar Volume: 169.1 cm3; (16)Polarizability: 18.41×10-24cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 128.8 °C; (20)Enthalpy of Vaporization: 54.8 kJ/mol; (21)Boiling Point: 307.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000725 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1C(C(=O)CC(C)(C)C1)C(=O)C
(2)InChI: InChI=1/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h9H,4-5H2,1-3H3
(3)InChIKey: ITSKWKZDPHAQNK-UHFFFAOYAD

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