1,3-Hexanedione,6-hydroxy-1-(4-methylphenyl)- supplier

Name
6-HYDROXY-1-(4-METHYLPHENYL)-1,3-HEXANEDIONE
EINECS
CAS No. 69745-21-7
Article Data3
CAS DataBase
Density 1.113 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₆O₃
Boiling Point 392.8 °C at 760 mmHg
Molecular Weight 220.26
Flash Point 205.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 6-hydroxy-1-(4-methylphenyl)hexane-1,3-dione;6-Hydroxy-1-(4-methylphenyl)-1,3-hexanedione;
PSA 54.37000
LogP 1.90940

1,3-Hexanedione,6-hydroxy-1-(4-methylphenyl)- Specification

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

Product Name

6-HYDROXY-1-(4-METHYLPHENYL)-1,3-HEXANEDIONE

1,3-Hexanedione,6-hydroxy-1-(4-methylphenyl)- Specification

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