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20859-10-3

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Basic Information
CAS No.: 20859-10-3
Name: 6 METHYL 3 HEPTEN 2 ONE
Article Data: 14
Molecular Structure:
Molecular Structure of 20859-10-3 (6 METHYL 3 HEPTEN 2 ONE)
Formula: C8H14O
Molecular Weight: 126.199
Synonyms: 3-Hepten-2-one,6-methyl-, (E)- (8CI);(3E)-6-Methylhept-3-en-2-one;
Density: 0.831 g/cm3
Boiling Point: 179 °C at 760 mmHg
Flash Point: 62.7 °C
PSA: 17.07000
LogP: 2.17770
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Specification

The 3-Hepten-2-one,6-methyl-, (3E)-, with the CAS registry number 20859-10-3, is also known as trans-6-Methylhept-3-en-2-one. This chemical's molecular formula is C8H14O and molecular weight is 126.2. What's more, its systematic name is called (3E)-6-Methylhept-3-en-2-one.

Physical properties about 3-Hepten-2-one,6-methyl-, (3E)- are: (1) ACD/LogP: 1.97; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 1; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 3; (6) Polar Surface Area: 17.07 Å2; (7) Index of Refraction: 1.429; (8) Molar Refractivity: 39.15 cm3; (9) Molar Volume: 151.7 cm3; (10) Surface Tension: 25.2 dyne/cm; (11) Density: 0.831 g/cm3; (12) Flash Point: 62.7 °C; (13) Enthalpy of Vaporization: 41.53 kJ/mol; (14) Boiling Point: 179 °C at 760 mmHg; (15) Vapour Pressure: 0.962 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(/C=C/CC(C)C)C
(2) InChI: InChI=1/C8H14O/c1-7(2)5-4-6-8(3)9/h4,6-7H,5H2,1-3H3/b6-4+
(3) InChIKey: RSNMTAYSENLHOW-GQCTYLIABC