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CAS No.: | 33046-81-0 |
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Name: | 7-methyloct-3-en-2-one |
Molecular Structure: | |
Formula: | C9H12O2 |
Molecular Weight: | 140.225 |
Synonyms: | 7-methyloct-3-en-2-one;(E)-7-METHYL-3-OCTEN-2-ONE;7-Methyl-3-octen-2-one |
EINECS: | 251-361-8 |
Density: | 0.833g/cm3 |
Boiling Point: | 201.4 °C at 760 mmHg |
Flash Point: | 67.6 °C |
PSA: | 17.07000 |
LogP: | 2.56780 |
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The 3-Octen-2-one,7-methyl-, with CAS registry number 33046-81-0, has the systematic name of 1,2-dimethoxy-3-methylbenzene. Besides this, it is also called benzene, 1,2-dimethoxy-3-methyl-. And the chemical formula of this chemical is C9H12O2. What's more, its EINECS is 251-361-8.
Physical properties of 3-Octen-2-one,7-methyl-: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.34; (6)ACD/BCF (pH 7.4): 40.34; (7)ACD/KOC (pH 5.5): 490.9; (8)ACD/KOC (pH 7.4): 490.9; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 44.43 cm3; (15)Molar Volume: 153.7 cm3; (16)Polarizability: 17.61×10-24cm3; (17)Surface Tension: 29.5 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 67.6 °C; (20)Enthalpy of Vaporization: 41.97 kJ/mol; (21)Boiling Point: 201.4 °C at 760 mmHg; (22)Vapour Pressure: 0.438 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1c(cccc1OC)C)C
(2)InChI: InChI=1/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3
(3)InChIKey: WMXFNCKPYCAIQW-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3
(5)Std. InChIKey: WMXFNCKPYCAIQW-UHFFFAOYSA-N