Cas no 22127-83-9 (1-Heptyn-4-ol)
1-Heptyn-4-ol structure
Product Name:1-Heptyn-4-ol
CAS No:22127-83-9
MF:C7H12O
MW:112.169582366943
CID:2657309
PubChem ID:543909
Update Time:2025-04-21
1-Heptyn-4-ol Chemical and Physical Properties
Names and Identifiers
-
- hept-1-yn-4-ol
- SCHEMBL25174850
- 22127-83-9
- DTXCID90288754
- AKOS011517381
- 1-Heptyn-4-ol
- DTXSID60337667
-
- Inchi： 1S/C7H12O/c1-3-5-7(8)6-4-2/h1,7-8H,4-6H2,2H3
- InChI Key： LYXYBSYXGARUEA-UHFFFAOYSA-N
- SMILES： OC(CC#C)CCC
Computed Properties
- Exact Mass: 112.088815002Da
- Monoisotopic Mass: 112.088815002Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 87.8
- 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
- XLogP3: 1.4
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- Density: 0.8469 (estimate)
- Melting Point: -20.62°C (estimate)
- Boiling Point: 180.13°C (rough estimate)
- Refractive Index: 1.4314 (estimate)
1-Heptyn-4-ol Related Literature
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
-
Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Yu Long,Bing Yuan,Jianrui Niu,Xin Tong,Jiantai Ma New J. Chem., 2015,39, 1179-1185
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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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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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