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19269-28-4

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Basic Information
CAS No.: 19269-28-4
Name: 3-Methylhexanal
Article Data: 1
Molecular Structure:
Molecular Structure of 19269-28-4 (3-Methylhexanal)
Formula: C7H14O
Molecular Weight: 114.188
Synonyms: 3-methylhexanal
Density: 0.805 g/cm3
Melting Point: -43.35°C (estimate)
Boiling Point: 141.2 °C at 760 mmHg
Flash Point: 32.6 °C
PSA: 17.07000
LogP: 2.01160
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Specification

The 3-Methylhexanal is an organic compound with the formula C7H14O. The IUPAC name of this chemical is 3-methylhexanal. With the CAS registry number 19269-28-4, it is also named as hexanal, 3-methyl-.

Physical properties about 3-Methylhexanal are: (1)ACD/LogP: 2.32; (2)ACD/LogD (pH 5.5): 2.32; (3)ACD/LogD (pH 7.4): 2.32; (4)ACD/BCF (pH 5.5): 33.92; (5)ACD/BCF (pH 7.4): 33.92; (6)ACD/KOC (pH 5.5): 433.58; (7)ACD/KOC (pH 7.4): 433.58; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.403; (12)Molar Refractivity: 34.62 cm3; (13)Molar Volume: 141.7 cm3; (14)Polarizability: 13.72×10-24cm3; (15)Surface Tension: 24.9 dyne/cm; (16)Density: 0.805 g/cm3; (17)Flash Point: 32.6 °C; (18)Enthalpy of Vaporization: 37.84 kJ/mol; (19)Boiling Point: 141.2 °C at 760 mmHg; (20)Vapour Pressure: 5.92 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CCC(C)CCC
(2)InChI: InChI=1/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
(3)InChIKey: ZSJUABCTGCNBPF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
(5)Std. InChIKey: ZSJUABCTGCNBPF-UHFFFAOYSA-N