2,2-Dibenzyl-1,3-propanediol - ≥97%(HPLC) , CAS No.31952-16-6

CAS: 31952-16-6 Cat. No.: D169536 Molecular Weight: 256.34 EC Number: 625-818-0

GRADE & PURITY ≥97%(HPLC)

Synonyms

J-018575 | 2,2-Dibenzyl-1,3-propanediol | SCHEMBL2489390 | BS-16500 | 2,2-dibenzylpropane-1,3-diol | A875756 | 2,2-Dibenzyl-1,3-propanediol, >=97.0% | MFCD01112173 | AKOS016034716 | AZLRECYOMFCGTK-UHFFFAOYSA-N | 2,2-dibenzyl-1,3-propandiol | DTXSID5045437

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

J-018575 | 2, 2-Dibenzyl-1, 3-propanediol | SCHEMBL2489390 | BS-16500 | 2, 2-dibenzylpropane-1, 3-diol | A875756 | 2, 2-Dibenzyl-1, 3-propanediol, >=97.0% | MFCD01112173 | AKOS016034716 | AZLRECYOMFCGTK-UHFFFAOYSA-N | 2, 2-dibenzyl-1, 3-propandiol | DTXSID5045437

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488197134
• Canonical Smiles: C1=CC=C(C=C1)CC(CC2=CC=CC=C2)(CO)CO
• IUPAC Name: 2,2-dibenzylpropane-1,3-diol
• InChIKey: AZLRECYOMFCGTK-UHFFFAOYSA-N
• INCHI: 1S/C17H20O2/c18-13-17(14-19,11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
• Isomeric SMILES: C1=CC=C(C=C1)CC(CC2=CC=CC=C2)(CO)CO
• WGK Germany: 2
• Molecular Weight: 256.34
• Reaxy-Rn: 2270420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2270420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Benzene and substituted derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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: Moisture sensitive.
• Melt Point(°C): 84-88 °C
• Molecular Weight: 256.339 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 256.146 Da
• Monoisotopic Mass: 256.146 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 214.000
• 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