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CAS No.: | 21573-10-4 |
---|---|
Name: | 1-Cyclopropyl-1,3-butanedione |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H10O2 |
Molecular Weight: | 126.155 |
Synonyms: | 1-Cyclopropyl-1,3-butanedione; |
EINECS: | 696-044-9 |
Density: | 1.1 g/cm3 |
Boiling Point: | 198.5 °C at 760 mmHg |
Flash Point: | 70.1 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 34.14000 |
LogP: | 0.94460 |
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The 1-Cyclopropyl-1,3-butanedione, with CAS registry number 21573-10-4, has the systematic name of 1-cyclopropylbutane-1,3-dione. Besides this, it is also called 1,3-Butanedione, 1-cyclopropyl-. And the chemical formula of this chemical is C7H10O2.
Physical properties of 1-Cyclopropyl-1,3-butanedione: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 2.02; (6)ACD/BCF (pH 7.4): 2.01; (7)ACD/KOC (pH 5.5): 57.66; (8)ACD/KOC (pH 7.4): 57.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 32.33 cm3; (15)Molar Volume: 114.6 cm3; (16)Polarizability: 12.81×10-24cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Enthalpy of Vaporization: 43.47 kJ/mol; (19)Vapour Pressure: 0.359 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)CC(=O)C1CC1
(2)InChI: InChI=1/C7H10O2/c1-5(8)4-7(9)6-2-3-6/h6H,2-4H2,1H3
(3)InChIKey: KLCGMDWRXACELA-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H10O2/c1-5(8)4-7(9)6-2-3-6/h6H,2-4H2,1H3
(5)Std. InChIKey: KLCGMDWRXACELA-UHFFFAOYSA-N