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5399-18-8

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Basic Information
CAS No.: 5399-18-8
Name: Butanal, 2-ethyl-,oxime
Article Data: 5
Molecular Structure:
Molecular Structure of 5399-18-8 (Butanal, 2-ethyl-,oxime)
Formula: C6H13NO
Molecular Weight: 115.175
Synonyms: 2-Ethylbutanaloxime;2-Ethylbutyraldoxime;NSC 1109;
Density: 0.89 g/cm3
Boiling Point: 179.7 °C at 760 mmHg
Flash Point: 88.1 °C
PSA: 32.59000
LogP: 1.88260
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Specification

The Butanal, 2-ethyl-,oxime, with the CAS registry number 5399-18-8, is also known as NSC1109. This chemical's molecular formula is C6H13NO and molecular weight is 115.099714. Its IUPAC name is called (NZ)-N-(2-ethylbutylidene)hydroxylamine.

Physical properties of Butanal, 2-ethyl-,oxime: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.02; (6)ACD/BCF (pH 7.4): 14.02; (7)ACD/KOC (pH 5.5): 230.37; (8)ACD/KOC (pH 7.4): 230.35; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.435; (13)Molar Refractivity: 33.72 cm3; (14)Molar Volume: 129 cm3; (15)Surface Tension: 27.8 dyne/cm; (16)Density: 0.89 g/cm3; (17)Flash Point: 88.1 °C; (18)Enthalpy of Vaporization: 45.87 kJ/mol; (19)Boiling Point: 179.7 °C at 760 mmHg; (20)Vapour Pressure: 0.435 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(CC)C=NO
(2)Isomeric SMILES: CCC(CC)/C=N\O
(3)InChI: InChI=1S/C6H13NO/c1-3-6(4-2)5-7-8/h5-6,8H,3-4H2,1-2H3/b7-5-
(4)InChIKey: FQRMVGKAQSXDPC-ALCCZGGFSA-N