Basic information
- Name:
2,4-Pentanedione,3-(2-propen-1-yl)-
- CAS No.:
3508-78-9
- Molecular Structure:
- Formula:
- C8H12O2
- Molecular Weight:
- 140.18
- Synonyms:
- 2,4-Pentanedione,3-(2-propenyl)- (9CI);2,4-Pentanedione, 3-allyl- (6CI,7CI,8CI);3-Allyl-2,4-pentanedione;3-Allylacetylacetone;3-(Prop-2-en-1-yl)pentane-2,4-dione;3-Prop-2-enylpentane-2,4-dione;
- Density:
- 0.932 g/cm3
- Boiling Point:
- 199 °C at 760 mmHg
- Flash Point:
- 76.8 °C
- Hazard Symbols:
Xi
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Specification
The 2,4-Pentanedione,3-(2-propen-1-yl)-, with the CAS registry number 3508-78-9, is also known as 3-Allyl-2,4-pentanedione. This chemical's molecular formula is C8H12O2 and molecular weight is 140.18. What's more, its IUPAC name is 3-prop-2-enylpentane-2,4-dione.
Physical properties of 2,4-Pentanedione,3-(2-propen-1-yl)- are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 7.11; (6)ACD/BCF (pH 7.4): 7.1; (7)ACD/KOC (pH 5.5): 141.74; (8)ACD/KOC (pH 7.4): 141.58; (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: 1.43; (14)Molar Refractivity: 38.85 cm3; (15)Molar Volume: 150.2 cm3; (16)Polarizability: 15.4×10-24cm3; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.932 g/cm3; (19)Flash Point: 76.8 °C; (20)Enthalpy of Vaporization: 43.52 kJ/mol; (21)Boiling Point: 199 °C at 760 mmHg; (22)Vapour Pressure: 0.349 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C(CC=C)C(=O)C
(2)InChI: InChI=1S/C8H12O2/c1-4-5-8(6(2)9)7(3)10/h4,8H,1,5H2,2-3H3
(3)InChIKey: QBQVCCUJHAORJO-UHFFFAOYSA-N
