Nonanoic acid,2-methylpropyl ester supplier

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

Nonanoic acid,2-methylpropyl ester 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

Product Name

ISO-BUTYL-NONANOATE

Nonanoic acid,2-methylpropyl ester Specification

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