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Basic Information
CAS No.: 644-49-5
Name: ISOBUTYRIC ACID N-PROPYL ESTER
Article Data: 9
Molecular Structure:
Molecular Structure of 644-49-5 (ISOBUTYRIC ACID N-PROPYL ESTER)
Formula: C7H14O2
Molecular Weight: 130.187
Synonyms: Isobutyricacid, propyl ester (6CI,7CI,8CI);NSC 406702;Propyl 2-methylpropanoate;Propylisobutyrate;n-Propyl isobutyrate;
EINECS: 211-417-4
Density: 0.879 g/cm3
Melting Point: -95.2°C (estimate)
Boiling Point: 135.1 °C at 760 mmHg
Flash Point: 33.4 °C
Hazard Symbols: R10:;
Risk Codes: 10
Safety: 16
Transport Information: UN 3272
PSA: 26.30000
LogP: 1.59560
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Specification

The Propyl isobutyrate with the CAS number 644-49-5 is also called Propanoic acid,2-methyl-, propyl ester. Both the systematic name and IUPAC name are propyl 2-methylpropanoate. Its EINECS registry number is  211-417-4. The molecular formula is C7H14O2.

The properties of the chemical are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.99; (6)ACD/BCF (pH 7.4): 23.99; (7)ACD/KOC (pH 5.5): 338.4; (8)ACD/KOC (pH 7.4): 338.4; (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: 1.404; (14)Molar Refractivity: 36.21 cm3; (15)Molar Volume: 147.9 cm3; (16)Polarizability: 14.35×10-24cm3; (17)Surface Tension: 25.5 dyne/cm; (18)Enthalpy of Vaporization: 37.25 kJ/mol; (19)Vapour Pressure: 7.85 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC)C(C)C
(2)InChI: InChI=1/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
(3)InChIKey: AZFUASHXSOTBNU-UHFFFAOYAO