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Name |
Hexanoic acid, 3,5-dioxo-, 1,1-dimethylethyl ester |
EINECS | 1592732-453-0 |
CAS No. | 116967-26-1 | Density | 1.046 g/cm3 |
PSA | 60.44000 | LogP | 1.26640 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H16O4 | Boiling Point | 263.905 °C at 760 mmHg |
Molecular Weight | 200.235 | Flash Point | 109.764 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
tert-Butyl 3,5-dioxohexanoate; |
Article Data | 6 |
The Hexanoic acid, 3,5-dioxo-, 1,1-dimethylethyl ester, with the CAS registry number 116967-26-1, is also known as tert-Butyl 3,5-dioxohexanoate. This chemical's molecular formula is C10H16O4 and molecular weight is 200.23. What's more, its systematic name is called 2-Methyl-2-propanyl 3,5-dioxohexanoate.
Physical properties about Hexanoic acid, 3,5-dioxo-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 2.442; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 42.09; (6)ACD/BCF (pH 7.4): 32.84; (7)ACD/KOC (pH 5.5): 505.52; (8)ACD/KOC (pH 7.4): 394.46; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 50.177 cm3; (15)Molar Volume: 191.373 cm3; (16)Polarizability: 19.892×10-24cm3; (17)Surface Tension: 33.369 dyne/cm; (18)Density: 1.046 g/cm3; (19)Flash Point: 109.764 °C; (20)Enthalpy of Vaporization: 50.176 kJ/mol; (21)Boiling Point: 263.905 °C at 760 mmHg; (22)Vapour Pressure: 0.010 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)CC(=O)CC(=O)C
(2) InChI: InChI=1S/C10H16O4/c1-7(11)5-8(12)6-9(13)14-10(2,3)4/h5-6H2,1-4H3
(3) InChIKey: IEMDBJOYPKSZKH-UHFFFAOYSA-N