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4485-16-9

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Basic Information
CAS No.: 4485-16-9
Name: 4-METHYL HEPTENE-3
Molecular Structure:
Molecular Structure of 4485-16-9 (4-METHYL HEPTENE-3)
Formula: C8H16
Molecular Weight: 112.215
Synonyms: 4-Methyl-3-heptene;NSC 158671;
Density: 0.728 g/cm3
Melting Point: -103.01°C (estimate)
Boiling Point: 120 °C at 760 mmHg
Flash Point: 9.2 °C
PSA: 0.00000
LogP: 3.14280
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Specification

The 3-Heptene, 4-methyl-, with the CAS registry number of 4485-16-9, is also known as cis/trans-3-Heptene, 4-methyl-. This chemical's molecular formula is C8H16 and molecular weight is 112.21. What's more, its IUPAC name is (E)-4-Methylhept-3-ene.

Physical properties about 3-Heptene, 4-methyl- are: (1)ACD/LogP: 4.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 0 Å2; (7)Index of Refraction: 1.42; (8)Molar Refractivity: 39.01 cm3; (9)Molar Volume: 154 cm3; (10)Surface Tension: 22 dyne/cm; (11)Density: 0.728 g/cm3; (12)Flash Point: 9.2 °C; (13)Enthalpy of Vaporization: 34.33 kJ/mol; (14)Boiling Point: 120 °C at 760 mmHg; (15)Vapour Pressure: 18.6 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C(=C(\C)CCC)\CC
(2) InChI: InChI=1/C8H16/c1-4-6-8(3)7-5-2/h6H,4-5,7H2,1-3H3/b8-6+
(3) InChIKey: KKVVJQGDNYIIMN-SOFGYWHQBI