Cas no 100991-28-4 (3-Dodecyne-1,11-diol)
3-Dodecyne-1,11-diol structure
Product Name:3-Dodecyne-1,11-diol
CAS No:100991-28-4
MF:C12H22O2
MW:198.301884174347
CID:1127511
Update Time:2024-07-27
3-Dodecyne-1,11-diol Chemical and Physical Properties
Names and Identifiers
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- 3-Dodecyne-1,11-diol
-
- Inchi： 1S/C12H22O2/c1-12(14)10-8-6-4-2-3-5-7-9-11-13/h12-14H,2-4,6,8-11H2,1H3
- InChI Key： HANHHLOULMVDAT-UHFFFAOYSA-N
- SMILES： C(O)CC#CCCCCCCC(O)C
Computed Properties
- Exact Mass: 198.16206
- Monoisotopic Mass: 198.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 7
- Complexity: 175
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 40.5A^2
Experimental Properties
- Density: 0.965±0.06 g/cm3(Predicted)
- Boiling Point: 335.4±22.0 °C(Predicted)
- PSA: 40.46
- pka: 14.33±0.10(Predicted)
3-Dodecyne-1,11-diol Related Literature
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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