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30982-03-7

Basic Information
CAS No.: 30982-03-7
Name: ISO-BUTYL-NONANOATE
Molecular Structure:
Molecular Structure of 30982-03-7 (ISO-BUTYL-NONANOATE)
Formula: C13H26O2
Molecular Weight: 214.348
Synonyms: Nonanoicacid, isobutyl ester (8CI);Isobutyl nonanoate;2-methylpropyl nonanoate;Isobutyl pelargonate;nonanoic acid, 2-methylpropyl ester;Nonanoic acid, isobutyl ester;
EINECS: 250-411-6
Density: 0.867 g/cm3
Boiling Point: 248.9 °C at 760 mmHg
Flash Point: 104.7 °C
PSA: 26.30000
LogP: 3.93620
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Specification

The Nonanoic acid,2-methylpropyl ester, with the CAS registry number 30982-03-7 and EINECS registry number 250-411-6, has the systematic name of 2-methylpropyl nonanoate. And the molecular formula of the chemical is C13H26O2.

The characteristics of Nonanoic acid,2-methylpropyl ester are as followings: (1)ACD/LogP: 5.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 5.31; (5)ACD/BCF (pH 5.5): 6352.86; (6)ACD/BCF (pH 7.4): 6352.86; (7)ACD/KOC (pH 5.5): 18355.1; (8)ACD/KOC (pH 7.4): 18355.1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 64 cm3; (15)Molar Volume: 246.9 cm3; (16)Polarizability: 25.37×10-24cm3; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.867 g/cm3; (19)Flash Point: 104.7 °C; (20)Enthalpy of Vaporization: 48.61 kJ/mol; (21)Boiling Point: 248.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0236 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(C)C)CCCCCCCC
(2)InChI: InChI=1/C13H26O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h12H,4-11H2,1-3H3
(3)InChIKey: NVVLMTNIHQHZPR-UHFFFAOYAG