CAS No.644-49-5,ISOBUTYRIC ACID N-PROPYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	644-49-5
Name:	ISOBUTYRIC ACID N-PROPYL ESTER
Article Data:	9

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

Total:17 Page 1 of 1 1

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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