Cas no 68419-45-4 (3,6-dimethyloctan-1-ol)
3,6-dimethyloctan-1-ol structure
Product Name:3,6-dimethyloctan-1-ol
CAS No:68419-45-4
MF:C10H22O
MW:158.281083583832
CID:1727410
PubChem ID:155147
Update Time:2025-04-21
3,6-dimethyloctan-1-ol Chemical and Physical Properties
Names and Identifiers
-
- 3,6-dimethyloctan-1-ol
- 1-Octanol, 3,6-dimethyl-
- 68419-45-4
- DTXSID00988036
- SCHEMBL1658149
- PMLNJABKXSSLQV-UHFFFAOYSA-N
-
- Inchi： 1S/C10H22O/c1-4-9(2)5-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
- InChI Key： PMLNJABKXSSLQV-UHFFFAOYSA-N
- SMILES： OCCC(C)CCC(C)CC
Computed Properties
- Exact Mass: 158.16716
- Monoisotopic Mass: 158.167065321g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 6
- Complexity: 80.9
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.6
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- PSA: 20.23
3,6-dimethyloctan-1-ol Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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