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Name |
3-Hexanol, 2-methyl- |
EINECS | 210-508-6 |
CAS No. | 617-29-8 | Density | 0.816 g/cm3 |
PSA | 20.23000 | LogP | 1.80340 |
Solubility | N/A | Melting Point |
-30.45°C (estimate) |
Formula | C7H16O | Boiling Point | 145.499 °C at 760 mmHg |
Molecular Weight | 116.203 | Flash Point | 40.556 °C |
Transport Information | UN 1987 | Appearance | clear colourless to light yellow liquid |
Safety | 16 | Risk Codes | 10 |
Molecular Structure | Hazard Symbols | R10:Flammable.; | |
Synonyms |
1-Isopropyl-1-butanol;1-Isopropylbutyl alcohol;2-Methyl-3-hexanol;2-Methyl-3-hexyl alcohol;5-Methyl-4-hexanol;NSC 91501; |
Article Data | 20 |
The 3-Hexanol, 2-methyl-, with the CAS registry number 617-29-8, is also known as 1-Isopropyl-1-butanol. It belongs to the product categories of Alcohols; C7 to C8; Oxygen Compounds. Its EINECS registry number is 210-508-6. This chemical's molecular formula is C7H16O and molecular weight is 116.2. What's more, its IUPAC name is 2-Methylhexan-3-ol. In addition, it must be stored in airtight containers and placed in a dry, cool place. And it can be used as solvents and synthetic organic intermediates. Besides, this chemical is highly flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.
Physical properties about 3-Hexanol, 2-methyl- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.055; (4)ACD/LogD (pH 7.4): 2.055; (5)ACD/BCF (pH 5.5): 21.476; (6)ACD/BCF (pH 7.4): 21.476; (7)ACD/KOC (pH 5.5): 312.633; (8)ACD/KOC (pH 7.4): 312.633; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 35.931 cm3; (15)Molar Volume: 142.342 cm3; (16)Polarizability: 14.244×10-24 cm3; (17)Surface Tension: 26.235 dyne/cm; (18)Density: 0.816 g/cm3; (19)Flash Point: 40.556 °C; (20)Enthalpy of Vaporization: 44.564 kJ/mol; (21)Boiling Point: 145.499 °C at 760 mmHg; (22)Vapour Pressure: 1.914 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCC(C(C)C)O
(2) InChI: InChI=1/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3
(3) InChIKey: RGRUUTLDBCWYBL-UHFFFAOYAB