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1134-87-8

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Basic Information
CAS No.: 1134-87-8
Name: 2,4-Pentandedione, 3-(phenylmethyl)
Article Data: 58
Molecular Structure:
Molecular Structure of 1134-87-8 (2,4-Pentandedione, 3-(phenylmethyl))
Formula: C12H14O2
Molecular Weight: 190.242
Synonyms: 2,4-Pentanedione,3-benzyl- (6CI,7CI,8CI);3-Benzyl-2,4-pentanedione;3-Benzylacetylacetone;3-Phenylmethyl-2,4-pentanedione;NSC 35139;
Density: 1.04 g/cm3
Melting Point: 203-205 °C
Boiling Point: 285.317 °C at 760 mmHg
Flash Point: 106.212 °C
PSA: 34.14000
LogP: 2.02330
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Specification

The 2,4-Pentanedione,3-(phenylmethyl)-, with the CAS registry number 1134-87-8, is also known as 3-Benzyl-2,4-pentanedione. This chemical's molecular formula is C12H14O2 and molecular weight is 190.10. What's more, its IUPAC name is called 3-Benzylpentane-2,4-dione.

Physical properties about 2,4-Pentanedione,3-(phenylmethyl)- are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.65 ; (6)ACD/BCF (pH 7.4): 23.62; (7)ACD/KOC (pH 5.5): 335.01; (8)ACD/KOC (pH 7.4): 334.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4 ; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 54.351 cm3; (15)Molar Volume: 182.894 cm3; (16)Polarizability: 21.547×10-24cm3; (17)Surface Tension: 36.82 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 106.212 °C; (20)Enthalpy of Vaporization: 52.436 kJ/mol; (21)Boiling Point: 285.317 °C at 760 mmHg; (22) Vapour Pressure: 0.0030 mmHg at 25 °C.

Preparation of 2,4-Pentanedione,3-(phenylmethyl)-: this chemical can be prepared by pentane-2,4-dione with bromomethyl-benzene. This reaction needs reagent C2H5ONa and solvent ethanol at temperature of 60 °C. The reaction time is 3 hours.

2,4-Pentanedione,3-(phenylmethyl)- can be prepared by pentane-2,4-dione with bromomethyl-benzene.

Uses of 2,4-Pentanedione,3-(phenylmethyl)-: it is used to produce other chemicals. For example, it can react with methanethiosulfonic acid S-methyl ester to get 3-methylthio-4-phenyl-2-butanone. The reaction occurs with reagent EtONa and solvent ethanol at ambient temperature. The reaction time is 1 hour. The yield is 96 %.

2,4-Pentanedione,3-(phenylmethyl)- can react with methanethiosulfonic acid S-methyl ester to get 3-methylthio-4-phenyl-2-butanone.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C(C(=O)C)Cc1ccccc1)C
(2) InChI: InChI=1S/C12H14O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
(3) InChIKey: WAJQTBOWJRUOOO-UHFFFAOYSA-N