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99328-46-8

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Basic Information
CAS No.: 99328-46-8
Name: 5-METHYL-1-HEPTEN-4-OL
Molecular Structure:
Molecular Structure of 99328-46-8 (5-METHYL-1-HEPTEN-4-OL)
Formula: C8H16O
Molecular Weight: 128.214
Synonyms: 1-Hepten-4-ol,5-methyl-, [R-(R*,S*)]- (9CI);
Density: 0.832 g/cm3
Boiling Point: 172.7 °C at 760 mmHg
Flash Point: 64.2 °C
PSA: 20.23000
LogP: 1.96950
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Specification

The 1-Hepten-4-ol,5-methyl-, (4R,5S)-, with its CAS registry number 99328-46-8, has the IUPAC name of 5-methylhept-1-en-4-ol. And it has the molecular formula of C8H16O and the molecular weight of 128.21.

The characteristics of 1-Hepten-4-ol,5-methyl-, (4R,5S)- are as follows: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.85; (6)ACD/BCF (pH 7.4): 33.85; (7)ACD/KOC (pH 5.5): 432.97; (8)ACD/KOC (pH 7.4): 432.97; (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: 1.436; (14)Molar Refractivity: 40.28 cm3; (15)Molar Volume: 153.9 cm3; (16)Polarizability: 15.97×10-24cm3; (17)Surface Tension: 27 dyne/cm; (18)Density: 0.832 g/cm3; (19)Flash Point: 64.2 °C; (20)Enthalpy of Vaporization: 47.63 kJ/mol; (21)Boiling Point: 172.7 °C at 760 mmHg; (22)Vapour Pressure: 0.413 mmHg at 25°C; (23)Exact Mass: 128.120115; (24)MonoIsotopic Mass: 128.120115; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 9; (27)Complexity: 78.6; (28)Undefined Atom StereoCenter Count: 2; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 1; (31)Feature 3D Donor Count: 1; (32)Feature 3D Hydrophobe Count: 3; (33)Effective Rotor Count: 4; (34)Conformer Sampling RMSD: 0.6.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCC(C)C(CC=C)O
(2)InChI: InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h4,7-9H,1,5-6H2,2-3H3
(3)InChIKey: MQPXBYVFQKTJJZ-UHFFFAOYSA-N