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7779-70-6

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Basic Information
CAS No.: 7779-70-6
Name: FEMA 2078
Molecular Structure:
Molecular Structure of 7779-70-6 (FEMA 2078)
Formula: C14H28O2
Molecular Weight: 228.37
Synonyms: Nonanoicacid, isopentyl ester (8CI);Isopentyl alcohol, nonanoate (8CI);Isoamylnonanoate;
EINECS: 231-933-3
Density: 0.866 g/cm3
Boiling Point: 265.4 °C at 760 mmHg
Flash Point: 115 °C
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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