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31614-00-3

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Basic Information
CAS No.: 31614-00-3
Name: 3-PHENOXYPENTANE-2,4-DIONE
Molecular Structure:
Molecular Structure of 31614-00-3 (3-PHENOXYPENTANE-2,4-DIONE)
Formula: C11H12O3
Molecular Weight: 192.214
Synonyms: 3-Phenoxy-2,4-pentanedione;3-Phenoxypentane-2,4-dione;
Density: 1.104 g/cm3
Boiling Point: 291.3 °C at 760 mmHg
Flash Point: 125.7 °C
Hazard Symbols: R20:Harmful by inhalation.;
Risk Codes:  Xn:Harmful;
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Specification

The CAS register number of 2,4-Pentanedione,3-phenoxy- is 31614-00-3. It also can be called as 3-Phenoxy-2,4-pentanedione and the systematic name about this chemical is 3-phenoxypentane-2,4-dione. The molecular formula about this chemical is C11H12O3 and the molecular weight is 192.21.

Physical properties about 2,4-Pentanedione,3-phenoxy- are: (1)ACD/LogP: 1.70; (2)ACD/LogD (pH 5.5): 1.7; (3)ACD/LogD (pH 7.4): 1.7; (4)ACD/BCF (pH 5.5): 11.57; (5)ACD/BCF (pH 7.4): 11.47; (6)ACD/KOC (pH 5.5): 200.81; (7)ACD/KOC (pH 7.4): 198.98; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.503; (12)Molar Refractivity: 51.48 cm3; (13)Molar Volume: 174 cm3; (14)Polarizability: 20.4x10-24cm3; (15)Surface Tension: 37.4 dyne/cm; (16)Density: 1.104 g/cm3; (17)Flash Point: 125.7 °C; (18)Enthalpy of Vaporization: 53.07 kJ/mol; (19)Boiling Point: 291.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00197 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(Oc1ccccc1)C(=O)C)C
(2)InChI: InChI=1/C11H12O3/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,11H,1-2H3
(3)InChIKey: FTWCTBCQAPKVPU-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C11H12O3/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,11H,1-2H3
(5)Std. InChIKey: FTWCTBCQAPKVPU-UHFFFAOYSA-N