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Name |
4-Heptanol, 4-methyl- |
EINECS | N/A |
CAS No. | 598-01-6 | Density | 0.823g/cm3 |
PSA | 20.23000 | LogP | 2.33760 |
Solubility | N/A | Melting Point |
-82°C |
Formula | C8H18O | Boiling Point | 161 °C at 760 mmHg |
Molecular Weight | 130.23 | Flash Point | 60.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Hydroxy-4-methylheptane;4-Methyl-4-heptanol;NSC 71544; |
Article Data | 7 |
The 4-Heptanol, 4-methyl-, with CAS registry number 598-01-6, has the systematic name of 4-methylheptan-4-ol. Besides this, it is also called 4-Hydroxy-4-methylheptane. And the chemical formula of this chemical is C8H18O.
Physical properties of 4-Heptanol, 4-methyl-: (1)ACD/LogP: 2.64; (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): 59.22; (6)ACD/BCF (pH 7.4): 59.22; (7)ACD/KOC (pH 5.5): 646.15; (8)ACD/KOC (pH 7.4): 646.15; (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: 1.427; (14)Molar Refractivity: 40.61 cm3; (15)Molar Volume: 158.1 cm3; (16)Polarizability: 16.1×10-24cm3; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 0.823 g/cm3; (19)Flash Point: 60.6 °C; (20)Enthalpy of Vaporization: 46.3 kJ/mol; (21)Boiling Point: 161 °C at 760 mmHg; (22)Vapour Pressure: 0.807 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)(CCC)CCC
(2)InChI: InChI=1/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3
(3)InChIKey: IQXKGRKRIRMQCQ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H18O/c1-4-6-8(3,9)7-5-2/h9H,4-7H2,1-3H3
(5)Std. InChIKey: IQXKGRKRIRMQCQ-UHFFFAOYSA-N