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2050-01-3

Basic Information
CAS No.: 2050-01-3
Name: Propanoic acid,2-methyl-, 3-methylbutyl ester
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 2050-01-3 (Propanoic acid,2-methyl-, 3-methylbutyl ester)
Formula: C9H18O2
Molecular Weight: 158.241
Synonyms: Isobutyricacid, isopentyl ester (6CI,7CI,8CI);Isopentyl alcohol, isobutyrate (8CI);3-Methyl-1-butyl isobutyrate;3-Methylbutyl 2-methylpropanoate;3-Methylbutylisobutyrate;Isoamyl 2-methylpropanoate;Isoamyl isobutanoate;Isoamylisobutyrate;Isopentyl isobutyrate;
EINECS: 218-078-1
Density: 0.872 g/cm3
Melting Point: -70oC
Boiling Point: 165.2 °C at 760 mmHg
Flash Point: 50.5 °C
Solubility: Toxicity data

Stability

    Stable. Combustible. Incompatible with strong oxidizing agents,strong reducing agents.

Toxicology

    May act as a skin, eye or respiratory irritant.

    Toxicity data

Appearance: colourless liquid with a fruity smell
Hazard Symbols: N/A
Risk Codes: 10
Safety: 16
Transport Information: N/A
PSA: 26.30000
LogP: 2.23170
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Specification

The Isopentyl isobutyrate, with the CAS registry number 2050-01-3 and EINECS registry number 218-078-1, has the systematic name of 3-methylbutyl 2-methylpropanoate. It belongs to the following product categories: Alphabetical Listings; Certified Natural ProductsFlavors and Fragrances; Flavors and Fragrances; I-L. And it is a kind of flammable chemical, so you'd better keep it away from sources of ignition and no smoking there.  

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111.65; (6)ACD/BCF (pH 7.4): 111.65; (7)ACD/KOC (pH 5.5): 1017.34; (8)ACD/KOC (pH 7.4): 1017.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 45.43 cm3; (15)Molar Volume: 181.3 cm3; (16)Polarizability: 18.01×10-24cm3; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.872 g/cm3; (19)Flash Point: 50.5 °C; (20)Enthalpy of Vaporization: 40.17 kJ/mol; (21)Boiling Point: 165.2 °C at 760 mmHg; (22)Vapour Pressure: 1.89 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCC(C)C)C(C)C
(2)InChI: InChI=1/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
(3)InChIKey: VFTGLSWXJMRZNB-UHFFFAOYAJ