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CAS No.: | 42856-62-2 |
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Name: | 2-methylpentane-1,5-diol |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C6H14O2 |
Molecular Weight: | 118.176 |
Synonyms: | 2-Methyl-1,5-pentanediol; |
EINECS: | 255-971-5 |
Density: | 0.961 g/cm3 |
Melting Point: | 26.38°C (estimate) |
Boiling Point: | 229.9 °C at 760 mmHg |
Flash Point: | 107.2 °C |
PSA: | 40.46000 |
LogP: | 0.38730 |
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The 1, 5-Pentanediol, 2-methyl-, with the CAS registry number of 42856-62-2, is also known as 2-Methyl-1, 5-pentanediol. Its EINECS registry number is 255-971-5. This chemical's molecular formula is C6H14O2 and molecular weight is 118.17416. What's more, its IUPAC name is 2-Methylpentane-1, 5-diol.
Physical properties about 1, 5-Pentanediol, 2-methyl- are: (1)ACD/LogP: -0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.38; (8)ACD/KOC (pH 7.4): 17.38; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 32.87 cm3; (15)Molar Volume: 122.9 cm3; (16)Surface Tension: 36.2 dyne/cm; (17)Density: 0.961 g/cm3; (18)Flash Point: 107.2 °C; (19)Enthalpy of Vaporization: 54.23 kJ/mol; (20)Boiling Point: 229.9 °C at 760 mmHg; (21)Vapour Pressure: 0.013 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OCCCC(C)CO
(2) InChI: InChI=1/C6H14O2/c1-6(5-8)3-2-4-7/h6-8H,2-5H2,1H3
(3) InChIKey: AAAWJUMVTPNRDT-UHFFFAOYAX