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74514-59-3

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Basic Information
CAS No.: 74514-59-3
Name: 4-METHYL-2-OCTYN-4-OL
Molecular Structure:
Molecular Structure of 74514-59-3 (4-METHYL-2-OCTYN-4-OL)
Formula: C9H16O
Molecular Weight: 140.2227
Synonyms: 4-Methyl-2-octyn-4-ol;4-methyloct-2-yn-4-ol;
Density: 0.887 g/cm3
Boiling Point: 161.4 °C at 760 mmHg
Flash Point: 55.2 °C
PSA: 20.23000
LogP: 1.95090
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Specification

The 2-Octyn-4-ol, 4-methyl-, with the CAS registry number 74514-59-3, has the systematic name of 4-methyloct-2-yn-4-ol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H16O.

The characteristics of 2-Octyn-4-ol, 4-methyl- are as followings: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.4; (6)ACD/BCF (pH 7.4): 40.4; (7)ACD/KOC (pH 5.5): 491.43; (8)ACD/KOC (pH 7.4): 491.43; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 43.25 cm3; (15)Molar Volume: 157.9 cm3; (16)Polarizability: 17.14×10-24cm3; (17)Surface Tension: 33.5 dyne/cm; (18)Density: 0.887 g/cm3; (19)Flash Point: 55.2 °C; (20)Enthalpy of Vaporization: 46.35 kJ/mol; (21)Boiling Point: 161.4 °C at 760 mmHg; (22)Vapour Pressure: 0.788 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#CC(O)(C)CCCC)C
(2)InChI: InChI=1/C9H16O/c1-4-6-8-9(3,10)7-5-2/h10H,4,6,8H2,1-3H3
(3)InChIKey: HWVNLGPDLREHJB-UHFFFAOYAK