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3,9-Bis(2-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane - 98%, high purity , CAS No.3058-04-6
Basic Description
Synonyms
DTXSID3062817 | EINECS 221-294-9 | D88849 | 2,4,8,10-Tetraoxaspiro(5.5)undecane-3,9-dipropanenitrile | MFCD00191394 | 2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-dipropanenitrile | 3,9-Bis(2-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecane | AKOS015836377 | BP
Specifications & Purity
≥98%
Storage Temp
Room temperature,Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Dioxanes
Subclass
1,3-dioxanes
Intermediate Tree Nodes
Not available
Direct Parent
1,3-dioxanes
Alternative Parents
Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Meta-dioxane - Oxacycle - Nitrile - Carbonitrile - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488185271
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488185271
IUPAC Name
3-[3-(2-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile
INCHI
InChI=1S/C13H18N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-4,7-10H2
InChIKey
BNAMIPLIODPZLE-UHFFFAOYSA-N
Smiles
C1C2(COC(O1)CCC#N)COC(OC2)CCC#N
Isomeric SMILES
C1C2(COC(O1)CCC#N)COC(OC2)CCC#N
Alternate CAS
30580-40-6
Molecular Weight
266.3
Reaxy-Rn
19846
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19846&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solubility in water: Practically insoluble; Very soluble in Chloroform,Methanol,Benzene,Acetone; Soluble in Toluene,Ethanol; Insoluble in Ether
Sensitivity
Hygroscopic；Moisture sensitive
Molecular Weight
266.290 g/mol
XLogP3
-0.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
266.127 Da
Monoisotopic Mass
266.127 Da
Topological Polar Surface Area
84.500 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
336.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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D2515636
