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4125-23-9

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Basic Information
CAS No.: 4125-23-9
Name: 2-methyleneheptan-1-al
Article Data: 15
Molecular Structure:
Molecular Structure of 4125-23-9 (2-methyleneheptan-1-al)
Formula: C8H14O
Molecular Weight: 126.199
Synonyms: 2-Methyleneheptan-1-al;
EINECS: 223-933-7
Density: 0.825g/cm3
Boiling Point: 179.9 °C at 760 mmHg
Flash Point: 57.3 °C
PSA: 17.07000
LogP: 2.32180
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Specification

The Heptanal, 2-methylene-, with the CAS registry number 4125-23-9, is also known as 2-Methyleneheptan-1-al. Its EINECS registry number is 223-933-7. This chemical's molecular formula is C8H14O and molecular weight is 126.19616. What's more, both its IUPAC name and systematic name are the same which is called 2-Methylideneheptanal.

Physical properties about Heptanal, 2-methylene- are: (1)ACD/LogP: 2.67; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.72; (6)ACD/BCF (pH 7.4): 62.72; (7)ACD/KOC (pH 5.5): 673.27; (8)ACD/KOC (pH 7.4): 673.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 38.86 cm3; (15)Molar Volume: 152.8 cm3; (16)Surface Tension: 25.8 dyne/cm; (17)Density: 0.825 g/cm3; (18)Flash Point: 57.3 °C; (19)Enthalpy of Vaporization: 41.61 kJ/mol; (20)Boiling Point: 179.9 °C at 760 mmHg; (21)Vapour Pressure: 0.922 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\C(=C)CCCCC
(2) InChI: InChI=1/C8H14O/c1-3-4-5-6-8(2)7-9/h7H,2-6H2,1H3
(3) InChIKey: LDGVIXYITWDQFB-UHFFFAOYAT