4-Hexanoylresorcinol supplier

Name
4-Hexanoylresorcinol
EINECS 221-555-7
CAS No. 3144-54-5
Article Data27
CAS DataBase
Density 1.132 g/cm³
Solubility
Melting Point 53-56 ºC
Formula C12H16 O3
Boiling Point 217 ºC (14 mmHg)
Molecular Weight 208.257
Flash Point >110 ºC
Transport Information
Appearance solid or liquid
Safety S26;S37/39
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols
Synonyms Hexanophenone,2',4'-dihydroxy- (6CI,8CI);1-(2,4-Dihydroxyphenyl)-1-hexanone;2',4'-Dihydroxycaprophenone;2',4'-Dihydroxyhexanophenone;4-Caproylresorcinol;NSC 163332;
PSA 57.53000
LogP 2.86080

4-Hexanoylresorcinol Specification

The 4-Hexanoylresorcinol, with the cas registry number 3144-54-5 and the EINECS registy number of 221-555-7, has the systematic name and IUPAC name of 1-(2,4-dihydroxyphenyl)hexan-1-one. And the molecular formula of the chemical is C₁₂H₁₆O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.86; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 505.67; (6)ACD/BCF (pH 7.4): 317.68; (7)ACD/KOC (pH 5.5): 2993.03; (8)ACD/KOC (pH 7.4): 1880.31; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 58.57 cm³; (15)Molar Volume: 183.8 cm³; (16)Polarizability: 23.22×10^-24cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.132 g/cm³; (19)Flash Point: 187 °C; (20)Enthalpy of Vaporization: 62.57 kJ/mol; (21)Boiling Point: 356.7 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-05 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 gloves and eye/face protection, 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=C(c1ccc(O)cc1O)CCCCC
(2)InChI: InChI=1/C12H16O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h6-8,13,15H,2-5H2,1H3
(3)InChIKey: SKUFHZAEFGZSQK-UHFFFAOYAY

Product Name

4-Hexanoylresorcinol

4-Hexanoylresorcinol Specification

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