Nonanoic acid,3-methylbutyl ester supplier

Name
FEMA 2078
EINECS 231-933-3
CAS No. 7779-70-6
Density 0.866 g/cm³
Solubility
Melting Point
Formula C₁₄H₂₈O₂
Boiling Point 265.4 °C at 760 mmHg
Molecular Weight 228.37
Flash Point 115 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Nonanoicacid, isopentyl ester (8CI);Isopentyl alcohol, nonanoate (8CI);Isoamylnonanoate;
PSA
LogP

Nonanoic acid,3-methylbutyl ester Specification

The Nonanoic acid,3-methylbutyl ester, with the CAS registry number 7779-70-6 and EINECS registry number 231-933-3, has the systematic name and IUPAC name of 3-methylbutyl nonanoate. It belongs to the following product categories: Alphabetical Listings; Flavors and Fragrances; I-L. What's more, it usually be used as flavorant, and can be prepared by isoamylol and pelargonic acid. And the molecular formula of the chemical is C₁₄H₂₈O₂.

The characteristics of Nonanoic acid,3-methylbutyl ester are as followings: (1)ACD/LogP: 5.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.84; (4)ACD/LogD (pH 7.4): 5.84; (5)ACD/BCF (pH 5.5): 16098.85; (6)ACD/BCF (pH 7.4): 16098.85; (7)ACD/KOC (pH 5.5): 35711.75; (8)ACD/KOC (pH 7.4): 35711.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 68.64 cm³; (15)Molar Volume: 263.4 cm³; (16)Polarizability: 27.21×10^-24cm³; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.866 g/cm³; (19)Flash Point: 115 °C; (20)Enthalpy of Vaporization: 50.33 kJ/mol; (21)Boiling Point: 265.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00918 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCC(C)C)CCCCCCCC
(2)InChI: InChI=1/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
(3)InChIKey: SHGMLOSSRPFLKG-UHFFFAOYAZ

Product Name

FEMA 2078

Nonanoic acid,3-methylbutyl ester Specification

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