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CAS No.: | 1767-46-0 |
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Name: | (S)-(+)-4-METHYL-1-HEXANOL |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C7H16O |
Molecular Weight: | 116.203 |
Synonyms: | 1-Hexanol,4-methyl-, (+)- (8CI);1-Hexanol, 4-methyl-, (S)-;(+)-(4S)-Methylhexan-1-ol;(S)-(+)-4-Methyl-1-hexanol;(S)-4-Methyl-1-hexanol;(S)-4-Methylhexyl alcohol;(4S)-4-Methylhexan-1-ol;1-hexanol, 4-methyl-, (4S)-;1-Hexanol, 4-methyl-, (S)-; |
Density: | 0.818 g/cm3 |
Boiling Point: | 173 °C at 760 mmHg |
Flash Point: | 61.8 °C |
PSA: | 20.23000 |
LogP: | 1.80500 |
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The 1-Hexanol, 4-methyl-,(4S)-, with the CAS registry number 1767-46-0, has the systematic name of (4S)-4-methylhexan-1-ol. It belongs to the following product categories: Building Blocks for Liquid Crystals; Chiral Building Blocks; Chiral Compounds (Building Blocks for Liquid Crystals); Functional Materials; Glycidyl Compounds, etc. (Chiral); Synthetic Organic Chemistry. And the molecular formula of the chemical is C7H16O.
The characteristics of 1-Hexanol, 4-methyl-,(4S)- are as followings: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.12; (6)ACD/BCF (pH 7.4): 32.12; (7)ACD/KOC (pH 5.5): 417.07; (8)ACD/KOC (pH 7.4): 417.07; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 35.97 cm3; (15)Molar Volume: 141.9 cm3; (16)Polarizability: 14.26×10-24cm3; (17)Surface Tension: 27.3 dyne/cm; (18)Density: 0.818 g/cm3; (19)Flash Point: 61.8 °C; (20)Enthalpy of Vaporization: 47.66 kJ/mol; (21)Boiling Point: 173 °C at 760 mmHg; (22)Vapour Pressure: 0.407 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@H](CC)CCCO
(2)InChI: InChI=1/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
(3)InChIKey: YNPVNLWKVZZBTM-ZETCQYMHBD