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13562-81-7

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Basic Information
CAS No.: 13562-81-7
Name: ACETOACETIC ACID 3-PENTYL ESTER
Molecular Structure:
Molecular Structure of 13562-81-7 (ACETOACETIC ACID 3-PENTYL ESTER)
Formula: C9H16O3
Molecular Weight: 172.2215
Synonyms: Acetoacetic acid 1-ethylpropyl ester;1-Ethylpropyl 3-oxobutanoate;
Density: 0.967 g/cm3
Boiling Point: 213.2 °C at 760 mmHg
Flash Point: 82.4 °C
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 43.37000
LogP: 1.69730
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Specification

The Butanoic acid,3-oxo-,1-ethylpropyl ester, with the CAS registry number of 13562-81-7, is also known as Acetoacetic acid 1-ethylpropyl ester. The molecular formula of this chemical is C9H16O3 and its molecular weight is 172.2215. What's more, its systematic name is 1-Ethylpropyl 3-oxobutanoate.

Physical properties about Butanoic acid,3-oxo-,1-ethylpropyl ester are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.32; (6)ACD/BCF (pH 7.4): 24.3; (7)ACD/KOC (pH 5.5): 341.7; (8)ACD/KOC (pH 7.4): 341.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 45.5 cm3; (15)Molar Volume: 178 cm3; (16)Polarizability: 18.04×10-24 cm3; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 0.967 g/cm3; (19)Flash Point: 82.4 °C; (20)Enthalpy of Vaporization: 44.95 kJ/mol; (21)Boiling Point: 213.2 °C at 760 mmHg; (22)Vapour Pressure: 0.167 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CC(=O)OC(CC)CC
(2) InChI: InChI=1/C9H16O3/c1-4-8(5-2)12-9(11)6-7(3)10/h8H,4-6H2,1-3H3
(3) InChIKey: PFTIWTQFHWICDR-UHFFFAOYAR