1,3:2,4-bis-O-(3,4-dimethylbenzylidene)sorbitol - ≥99% , CAS No.135861-56-2

CAS: 135861-56-2 Cat. No.: O302477 Molecular Weight: 414.49 EC Number: 413-110-2

GRADE & PURITY ≥99%

Synonyms

DMDBS | D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]- | EN300-7383169 | DS-3552 | F16808 | D-Glucitol, 1,3:2,4-bis-O-((3,4-dimethylphenyl)methylene)- | UNII-ZR857KD5X9 | SCHEMBL1664034 | ZR857KD5X9 | (1R)-1-((4R,4aR,8aS)-2,6-bis(3,4-dimethylp

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

DMDBS | D-Glucitol, 1, 3:2, 4-bis-O-[(3, 4-dimethylphenyl)methylene]- | EN300-7383169 | DS-3552 | F16808 | D-Glucitol, 1, 3:2, 4-bis-O-((3, 4-dimethylphenyl)methylene)- | UNII-ZR857KD5X9 | SCHEMBL1664034 | ZR857KD5X9 | (1R)-1-((4R, 4aR, 8aS)-2, 6-bis(3, 4-dimethylp

Specifications & Purity

≥99%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504768756
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768756
• Canonical Smiles: CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C
• IUPAC Name: (1R)-1-[(4R,4aR,8aS)-2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
• InChIKey: YWEWWNPYDDHZDI-JJKKTNRVSA-N
• INCHI: 1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3/t19-,20+,21-,22-,23?,24?/m1/s1
• Isomeric SMILES: CC1=C(C=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC(=C(C=C4)C)C)[C@@H](CO)O)C
• Molecular Weight: 414.49
• Reaxy-Rn: 14508768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14508768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: 1,3-dioxanes Secondary alcohols 1,2-diols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-xylene - Meta-dioxane - Secondary alcohol - 1,2-diol - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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): 323.684°C
• Boil Point(°C): 611.599°C
• Melt Point(°C): >250°C
• Molecular Weight: 414.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 414.204 Da
• Monoisotopic Mass: 414.204 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 558.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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. Zhou Shiying, Wang Xianfeng, Zhao Peng, Zheng Jilin, Yang Mei, Huo Danqun, Hou Changjun.  (2021)  ZIF-67 MOF-derived Co nanoparticles supported on N-doped carbon skeletons for the amperometric determination of hydrogen peroxide.  MICROCHIMICA ACTA,  188  (11): (1-10).  [PMID:34661751] [10.1007/s00604-021-05020-8]