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CAS No.: | 61295-50-9 |
---|---|
Name: | 4-(2-METHYL-FURAN-3-YLSULFANYL)-NONAN-5-ONE |
Molecular Structure: | |
Formula: | C14H22O2S |
Molecular Weight: | 254.39 |
Synonyms: | 4-((2-Methyl-3-furyl)-thio)-5-nonanone;4-[(2-Methylfuran-3-yl)sulfanyl]nonan-5-one;1,3-Dipropylacetonyl 2-methyl-3-furyl sulfide;4-((2-Methyl-3-furyl)thio)nonan-5-one; |
EINECS: | 262-691-7 |
Density: | 1.02 g/cm3 |
Boiling Point: | 326.6 °C at 760 mmHg |
Flash Point: | 151.3 °C |
Appearance: | yellow liquid |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 55.51000 |
LogP: | 4.60810 |
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The 5-Nonanone, 4-[(2-methyl-3-furanyl)thio]-, with the CAS registry number 61295-50-9, is also known as 4-((2-Methyl-3-furyl)-thio)-5-nonanone. Its EINECS number is 262-691-7. This chemical's molecular formula is C14H22O2S and molecular weight is 254.39. What's more, its systematic name is 4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of 5-Nonanone, 4-[(2-methyl-3-furanyl)thio]- are: (1)ACD/LogP: 4.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.66; (4)ACD/LogD (pH 7.4): 4.66; (5)ACD/BCF (pH 5.5): 2033.62; (6)ACD/BCF (pH 7.4): 2033.62; (7)ACD/KOC (pH 5.5): 8121.88; (8)ACD/KOC (pH 7.4): 8121.88; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.51 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 73.63 cm3; (15)Molar Volume: 247.7 cm3; (16)Polarizability: 29.19×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.02 g/cm3; (19)Flash Point: 151.3 °C; (20)Enthalpy of Vaporization: 56.88 kJ/mol; (21)Boiling Point: 326.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000213 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(=O)C(CCC)SC1=C(OC=C1)C
(2)InChI: InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3
(3)InChIKey: PEYZZTQOVLTVHN-UHFFFAOYSA-N