Diglycerol (mixture of isomers) - ≥70%(GC) , CAS No.627-82-7

CAS: 627-82-7 Cat. No.: D1507070 Molecular Weight: 166.17 EC Number: 211-013-8

GRADE & PURITY ≥70%(GC)

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

Storage

Room temperature

Shipped In

Normal

Specifications

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

≥70%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥70%(GC)

Names and Identifiers

• Canonical Smiles: C(C(COCC(CO)O)O)O
• IUPAC Name: 3-(2,3-dihydroxypropoxy)propane-1,2-diol
• InChIKey: GPLRAVKSCUXZTP-UHFFFAOYSA-N
• INCHI: 1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Monoradylglycerols

• 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.

DOI: 10.1186/s13321-016-0174-y

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

References

1. Jianle Zhou, Xiongliang He, Yanyan Ye, Zhuoxin Zhuang, Xingyu Tang, Junpeng Zhao, Yunjian Ma, Yonghua Wang.  (2025)  Design and Construct Cyclic Carbonate Functionalized Chitosan-Based Hydrogel Enabling Photodecarboxylase Immobilization with Enhanced Stability and Reusability.  Advanced Sustainable Systems,      [PMID:] [10.1002/adsu.202400862]