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32665-23-9

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Basic Information
CAS No.: 32665-23-9
Name: FEMA 2961
Article Data: 7
Molecular Structure:
Molecular Structure of 32665-23-9 (FEMA 2961)
Formula: C8H16O2
Molecular Weight: 144.214
Synonyms: Isopropyl isopentanoate;Isovaleric acid isopropyl ester;Propan-2-yl 3-methylbutanoate;
EINECS: 251-145-3
Density: 0.874 g/cm3
Melting Point: -63.35°C (estimate)
Boiling Point: 144.4 °C at 760 mmHg
Flash Point: 34.7 °C
PSA: 26.30000
LogP: 1.98410
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Specification

The Butanoic acid,3-methyl-,1-methylethyl ester, with the CAS registry number of 32665-23-9, is also known as Isovaleric acid isopropyl ester. Its EINECS registry number is 251-145-3. The molecular formula of this chemical is C8H16O2 and its molecular weight is 144.21. What's more, its IUPAC name is Propan-2-yl 3-methylbutanoate.

Physical properties about Butanoic acid,3-methyl-,1-methylethyl ester are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.06; (6)ACD/BCF (pH 7.4): 44.06; (7)ACD/KOC (pH 5.5): 522.89; (8)ACD/KOC (pH 7.4): 522.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.409; (14)Molar Refractivity: 40.8 cm3; (15)Molar Volume: 164.8 cm3; (16)Polarizability: 16.17×10-24 cm3; (17)Surface Tension: 25.3 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 34.7 °C; (20)Enthalpy of Vaporization: 38.15 kJ/mol; (21)Boiling Point: 144.4 °C at 760 mmHg; (22)Vapour Pressure: 5.1 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)CC(C)C
(2) InChI: InChI=1/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3
(3) InChIKey: ZOIRKXLFEHOVER-UHFFFAOYAJ