CAS No.3144-54-5,4-Hexanoylresorcinol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3144-54-5
Name:	4-Hexanoylresorcinol
Article Data:	27

Formula:	C12H16 O3
Molecular Weight:	208.257
Synonyms:	Hexanophenone,2',4'-dihydroxy- (6CI,8CI);1-(2,4-Dihydroxyphenyl)-1-hexanone;2',4'-Dihydroxycaprophenone;2',4'-Dihydroxyhexanophenone;4-Caproylresorcinol;NSC 163332;
EINECS:	221-555-7
Density:	1.132 g/cm³
Melting Point:	53-56 ºC
Boiling Point:	217 ºC (14 mmHg)
Flash Point:	>110 ºC
Appearance:	solid or liquid
Hazard Symbols:
Risk Codes:	R36/37/38
Safety:	S26;S37/39
PSA:	57.53000
LogP:	2.86080

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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