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84642-60-4

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Basic Information
CAS No.: 84642-60-4
Name: FEMA 3517
Molecular Structure:
Molecular Structure of 84642-60-4 (FEMA 3517)
Formula: C12H22O2
Molecular Weight: 198.3019
Synonyms: Butanoicacid, (2E)-2-octenyl ester (9CI);Butanoic acid, 2-octenyl ester, (E)-;2(E)-Octenyl butanoate;
EINECS: 283-437-1
Density: 0.886 g/cm3
Boiling Point: 256 °C at 760mmHg
Flash Point: 86.5 °C
PSA: 26.30000
LogP: 3.46620
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Specification

The FEMA 3517, with the CAS registry number 84642-60-4, is also known as Trans-2-octen-1-yl butanoate. Its EINECS registry number is 283-437-1. This chemical's molecular formula is C12H22O2 and molecular weight is 198.3. What's more, both its IUPAC name and systematic name are the same which is called  [(E)-Oct-2-enyl] butanoate.

Physical properties about FEMA 3517 are: (1) ACD/LogP: 4.71; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 2; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 9; (6) Polar Surface Area: 26.3 Å2; (7) Index of Refraction: 1.444; (8) Molar Refractivity: 59.47 cm3; (9) Molar Volume: 223.7 cm3; (10) Surface Tension: 29.5 dyne/cm; (11) Density: 0.886 g/cm3; (12) Flash Point: 86.5 °C; (13) Enthalpy of Vaporization: 49.35 kJ/mol; (14) Boiling Point: 256 °C at 760 mmHg; (15) Vapour Pressure: 0.0158 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC/C=C/CCCCC)CCC
(2) InChI: InChI=1/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
(3) InChIKey: GPINUUWEKPNDBB-CMDGGOBGBL