Cas no 38765-82-1 (Valeric acid-1-13C)
Valeric acid-1-13C structure
Product Name:Valeric acid-1-13C
CAS No:38765-82-1
MF:C5H10O2
MW:103.124356746674
CID:2666837
PubChem ID:12249098
Update Time:2024-02-29
Valeric acid-1-13C Chemical and Physical Properties
Names and Identifiers
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- Valeric acid-1-13C
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- Inchi： 1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i5+1
- InChI Key： NQPDZGIKBAWPEJ-HOSYLAQJSA-N
- SMILES： O[13C](CCCC)=O
Computed Properties
- Exact Mass: 103.071434393g/mol
- Monoisotopic Mass: 103.071434393g/mol
- Isotope Atom Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 7
- Rotatable Bond Count: 3
- Complexity: 59.1
- 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: 1.4
- Topological Polar Surface Area: 37.3
Experimental Properties
- Density: 0.948 g/mL at 25 °C (est.)(lit.)
Valeric acid-1-13C Security Information
- Hazard Category Code： 34-52/53
- Safety Instruction： 26-36-45-61
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Hazardous Material Identification：
Valeric acid-1-13C Related Literature
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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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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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