3-(Diethylamino)-1,2-propanediol - ≥98%(GC) , CAS No.621-56-7

CAS: 621-56-7 Cat. No.: D155698 Molecular Weight: 147.22 Beilstein Registry Number: 4302 EC Number: 210-693-3

GRADE & PURITY ≥98%(GC)

Synonyms

3-(Diethylamino)-12-propanediol | SCHEMBL135129 | DTXSID20862309 | LTACQVCHVAUOKN-UHFFFAOYSA- | AKOS005206948 | 3-(Diethylamino)-1,2-propanediol | N,N-Diethylglycerylamine | E78106 | NSC97206 | NSC-97206 | 3-Diethylamino-1,2-propanediol | 3-(Diethylamino)

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Diethylamino)-12-propanediol | SCHEMBL135129 | DTXSID20862309 | LTACQVCHVAUOKN-UHFFFAOYSA- | AKOS005206948 | 3-(Diethylamino)-1, 2-propanediol | N, N-Diethylglycerylamine | E78106 | NSC97206 | NSC-97206 | 3-Diethylamino-1, 2-propanediol | 3-(Diethylamino)

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755340
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755340
• Canonical Smiles: CCN(CC)CC(CO)O
• IUPAC Name: 3-(diethylamino)propane-1,2-diol
• InChIKey: LTACQVCHVAUOKN-UHFFFAOYSA-N
• INCHI: 1S/C7H17NO2/c1-3-8(4-2)5-7(10)6-9/h7,9-10H,3-6H2,1-2H3
• Isomeric SMILES: CCN(CC)CC(CO)O
• Molecular Weight: 147.22
• Beilstein: 4302
• Reaxy-Rn: 1737402
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737402&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,3-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,3-aminoalcohols
• Alternative Parents: Trialkylamines Secondary alcohols 1,2-diols 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-diol - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.46
• Flash Point(°C): 107°C(lit.)
• Boil Point(°C): 233°C(lit.)
• Molecular Weight: 147.220 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 147.126 Da
• Monoisotopic Mass: 147.126 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 74.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Heli Tian, Kunjie Li, Ruihong Zhao, Jiangze Han, Jingsi Yang, Zhengjie Li.  (2024)  Screening and evaluation of phase change absorbents by molecular polarity index: Experimental and quantum chemical calculation studies.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.130318]