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68680-98-8

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Basic Information
CAS No.: 68680-98-8
Name: S-3,7-DIMETHYL-1-OCTANOL
Article Data: 1
Molecular Structure:
Molecular Structure of 68680-98-8 (S-3,7-DIMETHYL-1-OCTANOL)
Formula: C10H22O
Molecular Weight: 158.284
Synonyms: (S)-3,7-Dimethyloctyl alcohol;(S)-3,7-Dimethyloctan-1-ol;(3S)-3,7-Dimethyloctan-1-ol;1-Octanol,3,7-dimethyl-, (S)-;
EINECS: 203-374-5
Density: 0.824 g/cm3
Melting Point: -1.53°C (estimate)
Boiling Point: 212.5 °C at 760 mmHg
Flash Point: 95 °C
PSA: 20.23000
LogP: 2.83120
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Specification

The 1-Octanol,3,7-dimethyl-, (3S)-, with the CAS registry number 68680-98-8, is also known as S-3,7-Dimethyl-1-octanol. This chemical's molecular formula is C10H22O and molecular weight is 158.28. What's more, its systematic name is (3S)-3,7-Dimethyloctan-1-ol. 

Physical properties of 1-Octanol,3,7-dimethyl-, (3S)- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 9.23 Å2; (7)Index of Refraction: 1.432; (8)Molar Refractivity: 49.82 cm3; (9)Molar Volume: 191.8 cm3; (10)Polarizability: 19.75×10-24 cm3; (11)Surface Tension: 28 dyne/cm; (12)Density: 0.824 g/cm3; (13)Flash Point: 95 °C; (14)Enthalpy of Vaporization: 52.2 kJ/mol; (15)Boiling Point: 212.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0386 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCC(C)CCO
(2)Isomeric SMILES: C[C@@H](CCCC(C)C)CCO
(3)InChI: InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1
(4)InChIKey: PRNCMAKCNVRZFX-JTQLQIEISA-N