Hexanoic acid, 3,5-dioxo-, 1,1-dimethylethyl ester supplier

Name
TERT-BUTYL 3,5-DIOXOHEXANOATE
EINECS 1592732-453-0
CAS No. 116967-26-1
Article Data6
CAS DataBase
Density 1.046 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₆O₄
Boiling Point 263.905 °C at 760 mmHg
Molecular Weight 200.235
Flash Point 109.764 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl 3,5-dioxohexanoate;
PSA 60.44000
LogP 1.26640

Hexanoic acid, 3,5-dioxo-, 1,1-dimethylethyl ester Specification

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

Product Name

TERT-BUTYL 3,5-DIOXOHEXANOATE

Hexanoic acid, 3,5-dioxo-, 1,1-dimethylethyl ester Specification

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