Cas no 50407-30-2 (3-Heptyne-2,5-diol)
3-Heptyne-2,5-diol structure
Product Name:3-Heptyne-2,5-diol
CAS No:50407-30-2
MF:C7H12O2
MW:128.168982505798
CID:368884
PubChem ID:3016520
Update Time:2025-04-19
3-Heptyne-2,5-diol Chemical and Physical Properties
Names and Identifiers
-
- 3-Heptyne-2,5-diol
- Hept-3-yne-2,5-diol
- EINECS 256-580-2
- DTVARWVRNUFXLQ-UHFFFAOYSA-N
- DTXSID30964661
- SCHEMBL4531715
- NS00057155
- 50407-30-2
-
- Inchi： 1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h6-9H,3H2,1-2H3
- InChI Key： DTVARWVRNUFXLQ-UHFFFAOYSA-N
- SMILES： OC(C#CC(C)O)CC
Computed Properties
- Exact Mass: 128.08376
- Monoisotopic Mass: 128.084
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 128
- 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
- Topological Polar Surface Area: 40.5A^2
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 0.2
Experimental Properties
- Density: 1.040±0.06 g/cm3 (20 oC 760 Torr),
- Boiling Point: 217.0±8.0 oC (760 Torr),
- Flash Point: 97.4±13.0 oC,
- Refractive Index: 1.487
- Solubility: Slightly soluble (15 g/l) (25 o C),
- PSA: 40.46
3-Heptyne-2,5-diol Related Literature
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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