Cas no 4339-05-3 (1-Hexyn-3-ol, 3-methyl-)
1-Hexyn-3-ol, 3-methyl- structure
Product Name:1-Hexyn-3-ol, 3-methyl-
1-Hexyn-3-ol, 3-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1-Hexyn-3-ol, 3-methyl-
- 3-METHYL-1HEXYNE-3-OL
- 1-HEXYN-3-OL,3-METHYL
- 3-Methyl-1-hexyn-3-ol
- 3-Methyl-hex-1-in-3-ol
- 3-methyl-hex-1-yn-3-ol
- Ethynylmethylpropylcarbinol
- Methylpropylacetylenylcarbinol
- Methyl-propyl-aethinyl-carbinol
- 3-methylhex-1-yn-3-ol
- 4339-05-3
- Methylpropylethynylcarbinol
- NSC 9470
- BRN 1740424
- DTXSID401032189
- SCHEMBL236550
- AKOS005597001
- NSC9470
- 3-Methyl-1-hexyne-3-ol
- NSC-9470
- 3-Methyl-hexin-(1)-ol-(3)
- 3-Methyl-hexin-(1)-ol-(3) [German]
- 4-01-00-02252 (Beilstein Handbook Reference)
-
- Inchi： 1S/C7H12O/c1-4-6-7(3,8)5-2/h2,8H,4,6H2,1,3H3
- InChI Key： DTGUZRPEDLHAAO-UHFFFAOYSA-N
- SMILES： OC(C#C)(C)CCC
Computed Properties
- Exact Mass: 112.08900
- Monoisotopic Mass: 112.089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 109
- 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: 20.2A^2
- XLogP3: 1.1
Experimental Properties
- Density: 0,862 g/cm3
- Melting Point: -20.62°C (estimate)
- Boiling Point: 137°C
- Flash Point: 37.8°C
- Refractive Index: 1.4338
- PSA: 20.23000
- LogP: 1.17070
1-Hexyn-3-ol, 3-methyl- Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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