Cas no 59862-93-0 (3-Heptynoic Acid)
3-Heptynoic Acid structure
Product Name:3-Heptynoic Acid
CAS No:59862-93-0
MF:C7H10O2
MW:126.153102397919
CID:950778
PubChem ID:5312627
Update Time:2025-04-19
3-Heptynoic Acid Chemical and Physical Properties
Names and Identifiers
-
- 3-Heptynoic Acid
- AC1NSN6Q
- AG-G-13690
- CTK1G7746
- Hept-3-insaeure
- DTXSID20415571
- SCHEMBL576726
- 59862-93-0
- CHEBI:188196
- hept-3-ynoic acid
- LMFA01030488
- CVEHSFVOOYBVIX-UHFFFAOYSA-N
- AKOS006378990
- DB-252499
-
- Inchi： 1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-3,6H2,1H3,(H,8,9)
- InChI Key： CVEHSFVOOYBVIX-UHFFFAOYSA-N
- SMILES： OC(CC#CCCC)=O
Computed Properties
- Exact Mass: 126.0681
- Monoisotopic Mass: 126.068079557g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 2
- Complexity: 147
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.5
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- Density: 1.0668 (rough estimate)
- Melting Point: -3.32°C (estimate)
- Boiling Point: 271.43°C (rough estimate)
- Refractive Index: 1.3961 (estimate)
- PSA: 37.3
3-Heptynoic Acid 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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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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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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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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