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Basic Information
CAS No.: 53496-15-4
Name: 2-METHYLBUTYL ACETATE
Molecular Structure:
Molecular Structure of 53496-15-4 (2-METHYLBUTYL ACETATE)
Formula: C7H14O2
Molecular Weight: 130.18
Synonyms: sec-Amyl acetate;sec-Pentyl acetate;Acetic acid, sec-pentyl ester;pentan-2-yl acetate;
EINECS: 210-946-8
Density: 0.879g/cm3
Melting Point: -74.65°C (estimate)
Boiling Point: 130.5°Cat760mmHg
Flash Point: 33.4°C
Solubility: 1.896g/L(20 oC)
Risk Codes: R10
Safety: S16
Transport Information: UN 1104
PSA: 26.30000
LogP: 1.73810
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Specification

The 2-Pentyl acetate with the cas number 53496-15-4 is also called sec-Amyl acetate. Both the systematic name and IUPAC name are pentan-2-yl acetate. Its molecular formula is C7H14O2. This chemical is a kind of organics. It should be stored in dry and cool environment.

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: 36.81 kJ/mol; (19)Vapour Pressure: 9.68 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of acetic acid and 1-methyl-butylamine. This reaction needs reagent 5,6,8,9-tetrahydro-7-phenyldibenzoxanthylium trifluoromethanesulphonate, triethylamine at temperature of 25 °C. The reaction time is 120 hours. The yield is 60%.

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