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20279-49-6

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Basic Information
CAS No.: 20279-49-6
Name: pentyl 4-oxovalerate
Article Data: 18
Molecular Structure:
Molecular Structure of 20279-49-6 (pentyl 4-oxovalerate)
Formula: C10H18O3
Molecular Weight: 186.251
Synonyms: Levulinicacid, pentyl ester (8CI);Pentyl 4-oxopentanoate;Pentyl levulinate;N-Amyl levulinate;
EINECS: 243-675-9
Density: 0.959 g/cm3
Boiling Point: 259 °C at 760 mmHg
Flash Point: 107.2 °C
PSA: 43.37000
LogP: 2.08900
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Specification

The Pentanoic acid, 4-oxo-,pentyl ester, with the CAS registry number 20279-49-6, is also known as N-Amyl levulinate. This chemical's molecular formula is C10H18O3 and molecular weight is 186.25. What's more, its systematic name is Pentyl 4-oxopentanoate and its EINECS number is 243-675-9.

Physical properties of Pentanoic acid, 4-oxo-,pentyl ester are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.31; (6)ACD/BCF (pH 7.4): 19.31; (7)ACD/KOC (pH 5.5): 289.71; (8)ACD/KOC (pH 7.4): 289.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 50.18 cm3; (15)Molar Volume: 194.2 cm3; (16)Polarizability: 19.89×10-24 cm3; (17)Surface Tension: 31.4 dyne/cm; (18)Density: 0.959 g/cm3; (19)Flash Point: 107.2 °C; (20)Enthalpy of Vaporization: 49.66 kJ/mol; (21)Boiling Point: 259 °C at 760 mmHg; (22)Vapour Pressure: 0.0133 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCOC(=O)CCC(=O)C
(2)InChI: InChI=1S/C10H18O3/c1-3-4-5-8-13-10(12)7-6-9(2)11/h3-8H2,1-2H3
(3)InChIKey: NLDFWNCRMVSDMC-UHFFFAOYSA-N