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5343-96-4

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Basic Information
CAS No.: 5343-96-4
Name: Acetic acid 1,2-dimethylpropyl ester
Article Data: 13
Molecular Structure:
Molecular Structure of 5343-96-4 (Acetic acid 1,2-dimethylpropyl ester)
Formula: C7H14O2
Molecular Weight: 130.187
Synonyms: 3-Methylbutan-2-yl acetate;2-Butanol, 3-methyl-, acetate;2-(4-Ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(3-methoxyphenyl)acetamide;
Density: 0.878 g/cm3
Melting Point: -74.65°C (estimate)
Boiling Point: 122.397 °C at 760 mmHg
Flash Point: 17.595 °C
PSA: 26.30000
LogP: 1.59400
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Specification

The 1,2-Dimethylpropyl ethanoate, with the CAS registry number 5343-96-4, is also known as 2-Butanol, 3-methyl-, acetate. This chemical's molecular formula is C7H14O2 and molecular weight is 130.18. What's more, its systematic name is called 3-Methyl-2-butanyl acetate.

Physical properties about 1,2-Dimethylpropyl ethanoate are: (1)ACD/LogP: 2.002; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.00; (4)ACD/LogD (pH 7.4): 2.00; (5)ACD/BCF (pH 5.5): 19.56; (6)ACD/BCF (pH 7.4): 19.56; (7)ACD/KOC (pH 5.5): 292.44; (8)ACD/KOC (pH 7.4): 292.44; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12) Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.403; (14)Molar Refractivity: 36.171 cm3; (15)Molar Volume: 148.318 cm3; (16)Polarizability: 14.339×10-24cm3; (17)Surface Tension: 24.550 dyne/cm; (18) Density: 0.878 g/cm3; (19)Flash Point: 17.595 °C; (20)Enthalpy of Vaporization: 36.041 kJ/mol; (21)Boiling Point: 122.397 °C at 760 mmHg; (22)Vapour Pressure: 13.966 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C(C)C)C
(2) InChI: InChI=1S/C7H14O2/c1-5(2)6(3)9-7(4)8/h5-6H,1-4H3
(3) InChIKey: ZLSXRPTWWRGMTJ-UHFFFAOYSA-N