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CAS No.: | 18720-66-6 |
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Name: | 6-METHYL-3-HEPTANOL |
Molecular Structure: | |
Formula: | C8H18O |
Molecular Weight: | 130.23 |
Synonyms: | 6-Methyl-3-heptanol; |
EINECS: | 242-532-8 |
Density: | 0.819 g/cm3 |
Melting Point: | -61 °C |
Boiling Point: | 171.3 °C at 760 mmHg |
Flash Point: | 64.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 20.23000 |
LogP: | 2.19350 |
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This chemical is called 3-Heptanol, 6-methyl-, and its systematic name is 6-Methylheptan-3-ol. With the molecular formula of C8H18O, its molecular weight is 130.23. The CAS registry number of this chemical is 18720-66-6.
Other characteristics of the 3-Heptanol, 6-methyl- can be summarised as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 59; (6)ACD/BCF (pH 7.4): 59; (7)ACD/KOC (pH 5.5): 644.45; (8)ACD/KOC (pH 7.4): 644.45; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 40.56 cm3; (15)Molar Volume: 158.8 cm3; (16)Polarizability: 16.08×10-24cm3; (17)Surface Tension: 26.9 dyne/cm; (18)Density: 0.819 g/cm3; (19)Flash Point: 64.2 °C; (20)Enthalpy of Vaporization: 47.47 kJ/mol; (21)Boiling Point: 171.3 °C at 760 mmHg; (22)Vapour Pressure: 0.449 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC(CC)CCC(C)C
2.InChI: InChI=1/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3
3.InChIKey: MNBIBGDICHMQFN-UHFFFAOYAO