Ethyl 1-methylbutyl cyanoacetate supplier

Name
Ethyl 1-methylbutyl cyanoacetate
EINECS
CAS No. 100453-11-0
Density 0.944 g/cm³
Solubility 33.54mg/L at 25℃
Melting Point
Formula C₁₂H₂₁NO₂
Boiling Point 240.784 °C at 760 mmHg
Molecular Weight 211.304
Flash Point 105.074 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Cyano-2-ethyl-3-methylhexanoic acid ethyl ester;
PSA 50.09000
LogP 2.90568

Ethyl 1-methylbutyl cyanoacetate Specification

The Ethyl 1-methylbutyl cyanoacetate with the cas number 100453-11-0 is also called Hexanoic acid,2-cyano-2-ethyl-3-methyl-, ethyl ester. The systematic name is ethyl 2-cyano-2-ethyl-3-methyl-hexanoate. Its molecular formula is C₁₂H₂₁NO₂. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.196; (4)ACD/LogD (pH 7.4): 3.196; (5)ACD/BCF (pH 5.5): 158.013; (6)ACD/BCF (pH 7.4): 158.013; (7)ACD/KOC (pH 5.5): 1304.468; (8)ACD/KOC (pH 7.4): 1304.468; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 59.256 cm³; (15)Molar Volume: 223.907 cm³; (16)Polarizability: 23.491×10^-24cm³; (17)Surface Tension: 32.613 dyne/cm; (18)Enthalpy of Vaporization: 47.771 kJ/mol; (19)Vapour Pressure: 0.037 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCC(C)C(CC)(C#N)C(=O)OCC
(2)InChI: InChI=1/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3
(3)InChIKey: FOGOQVLUCORCHH-UHFFFAOYAZ

Product Name

Ethyl 1-methylbutyl cyanoacetate

Ethyl 1-methylbutyl cyanoacetate Specification

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