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CAS No.: | 69745-21-7 |
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Name: | 6-HYDROXY-1-(4-METHYLPHENYL)-1,3-HEXANEDIONE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C13H16O3 |
Molecular Weight: | 220.26 |
Synonyms: | 6-hydroxy-1-(4-methylphenyl)hexane-1,3-dione;6-Hydroxy-1-(4-methylphenyl)-1,3-hexanedione; |
Density: | 1.113 g/cm3 |
Boiling Point: | 392.8 °C at 760 mmHg |
Flash Point: | 205.5 °C |
Hazard Symbols: | Xi |
PSA: | 54.37000 |
LogP: | 1.90940 |
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The 1,3-Hexanedione,6-hydroxy-1-(4-methylphenyl)-, with the CAS registry number 69745-21-7, has the systematic name of 6-hydroxy-1-(4-methylphenyl)hexane-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 C13H16O3.
The characteristics of 1,3-Hexanedione,6-hydroxy-1-(4-methylphenyl)- are as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 52.71; (6)ACD/BCF (pH 7.4): 50.57; (7)ACD/KOC (pH 5.5): 594.36; (8)ACD/KOC (pH 7.4): 570.33; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 61.2 cm3; (15)Molar Volume: 197.8 cm3; (16)Polarizability: 24.26×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.113 g/cm3; (19)Flash Point: 205.5 °C; (20)Enthalpy of Vaporization: 67.77 kJ/mol; (21)Boiling Point: 392.8 °C at 760 mmHg; (22)Vapour Pressure: 7.11E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C)CC(=O)CCCO
(2)InChI: InChI=1/C13H16O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-7,14H,2-3,8-9H2,1H3
(3)InChIKey: CITBBIDGKBBHGV-UHFFFAOYAH