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4-Hexanoylresorcinol

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Name

4-Hexanoylresorcinol

EINECS 221-555-7
CAS No. 3144-54-5 Density 1.132 g/cm3
PSA 57.53000 LogP 2.86080
Solubility N/A Melting Point 53-56 ºC
Formula C12H16 O3 Boiling Point 217 ºC (14 mmHg)
Molecular Weight 208.257 Flash Point >110 ºC
Transport Information N/A Appearance solid or liquid
Safety S26;S37/39 Risk Codes R36/37/38   
Molecular Structure Molecular Structure of 3144-54-5 (4-Hexanoylresorcinol) 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;

Article Data 27

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

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