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81115-67-5

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Basic Information
CAS No.: 81115-67-5
Name: D-2-Methylbutyl 2-methylbutyrate
Molecular Structure:
Molecular Structure of 81115-67-5 (D-2-Methylbutyl 2-methylbutyrate)
Formula: C10H20O2
Molecular Weight: 172.268
Synonyms: D-2-METHYLBUTYL 2-METHYLBUTYRATE;[S-(R*,R*)]-2-Methylbutanoic acid 2-methylbutyl ester
Density: 0.87 g/cm3
Boiling Point: 185 °C at 760 mmHg
Flash Point: 65.2 °C
PSA: 26.30000
LogP: 2.62180
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Specification

The CAS register number of D-2-Methylbutyl 2-methylbutyrate is 81115-67-5. It also can be called as butanoic acid, 2-methyl-, 2-methylbutyl ester and the systematic name about this chemical is 2-methylbutyl 2-methylbutanoate. Its molecular formula is C10H20O2 and molecular weight is 172.26.

Physical properties about D-2-Methylbutyl 2-methylbutyrate are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 282.93; (6)ACD/BCF (pH 7.4): 282.93; (7)ACD/KOC (pH 5.5): 1979.34; (8)ACD/KOC (pH 7.4): 1979.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 50.06 cm3; (15)Molar Volume: 197.8 cm3; (16)Surface Tension: 26.6 dyne/cm; (17)Density: 0.87 g/cm3; (18)Flash Point: 65.2 °C; (19)Enthalpy of Vaporization: 42.12 kJ/mol; (20)Boiling Point: 185 °C at 760 mmHg; (21)Vapour Pressure: 0.713 mmHg at 25°C

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCC(CC)C)C(CC)C
2.InChI: InChI=1/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
3.InChIKey: PVYFCGRBIREQLL-UHFFFAOYAL
4.Std. InChI: InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3