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Diglycerol (mixture of isomers) - >80.0%(GC), high purity , CAS No.627-82-7
Basic Description
Synonyms
InChI=1/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2 | GPLRAVKSCUXZTP-UHFFFAOYSA- | Tetrahydroxydipropyl Ether | DIGLYCERIN, .ALPHA.,.ALPHA.'- | MFCD00049316 | Q27291013 | SY053494 | 3YC120743U | 4-Oxaheptane-1,6,7-tetrol | AKOS015915864 | 4-Oxaheptane-1
Specifications & Purity
≥80%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Glycerolipids
Subclass
Monoradylglycerols
Intermediate Tree Nodes
Not available
Direct Parent
Monoalkylglycerols
Alternative Parents
1-O-alkylglycerols Glycerol ethers Secondary alcohols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Monoalkylglycerol - 1-o-alkylglycerol - Glycerol ether - Secondary alcohol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.
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
504753620
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504753620
IUPAC Name
3-(2,3-dihydroxypropoxy)propane-1,2-diol
INCHI
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
InChIKey
GPLRAVKSCUXZTP-UHFFFAOYSA-N
Smiles
C(C(COCC(CO)O)O)O
Isomeric SMILES
C(C(COCC(CO)O)O)O
Alternate CAS
59113-36-9
Molecular Weight
166.17
Reaxy-Rn
1745235
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1745235&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
240℃
Molecular Weight
166.170 g/mol
XLogP3
-2.500
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
166.084 Da
Monoisotopic Mass
166.084 Da
Topological Polar Surface Area
90.200 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
77.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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