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| CAS No.: | 180031-78-1 |
|---|---|
| Name: | 4-((2-FURANMETHYL)THIO)-2-PENTANONE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H14O2S |
| Molecular Weight: | 198.286 |
| Synonyms: | 4-((2-FURANMETHYL)THIO)-2-PENTANONE;4-Methyl-4-fufurylthio-2-pentanone;4-FURFURYLTHIO-2-PENTANONE;4-[(2-Furanylmethyl)thio]-2-pentanone;4-Bran thio pentanone-2 |
| Density: | 1.086 g/cm3 |
| Boiling Point: | 288.6 °C at 760 mmHg |
| Flash Point: | 128.4 °C |
| PSA: | 55.51000 |
| LogP: | 2.88040 |
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Specification
This chemical is called 2-Pentanone, 4-[(2-furanylmethyl)thio]-, and its systematic name is 4-[(furan-2-ylmethyl)sulfanyl]pentan-2-one. With the molecular formula of C10H14O2S, its molecular weight is 198.29. The CAS registry number of this chemical is 180031-78-1.
Other characteristics of the 2-Pentanone, 4-[(2-furanylmethyl)thio]- can be summarised as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.98; (6)ACD/BCF (pH 7.4): 18.98; (7)ACD/KOC (pH 5.5): 286.14; (8)ACD/KOC (pH 7.4): 286.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.51 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 54.61 cm3; (15)Molar Volume: 182.5 cm3; (16)Polarizability: 21.65×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 128.4 °C; (20)Enthalpy of Vaporization: 52.79 kJ/mol; (21)Boiling Point: 288.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00231 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)CC(SCc1occc1)C
2.InChI: InChI=1/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3
3.InChIKey: IUNKNKANRUMCNL-UHFFFAOYAN