Benzaldehyde Diethyl Acetal - ≥98% , CAS No.774-48-1

CAS: 774-48-1 Cat. No.: B153147 Molecular Weight: 180.25 EC Number: 212-265-1

GRADE & PURITY ≥98%

Synonyms

UNII-236M0R125W | Benzene, (diethoxymethyl)- | Toluene, .alpha.,.alpha.-diethoxy- | Toluene, alpha,alpha-diethoxy- | 236M0R125W | NSC287 | NSC-287 | EINECS 212-265-1 | A839096 | Benzaldehyde Diethyl Acetal | NSC 287 | ETHYL PHENYL ACETAL | SCHEMBL27191 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

UNII-236M0R125W | Benzene, (diethoxymethyl)- | Toluene, .alpha., .alpha.-diethoxy- | Toluene, alpha, alpha-diethoxy- | 236M0R125W | NSC287 | NSC-287 | EINECS 212-265-1 | A839096 | Benzaldehyde Diethyl Acetal | NSC 287 | ETHYL PHENYL ACETAL | SCHEMBL27191 |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184426
• Canonical Smiles: CCOC(C1=CC=CC=C1)OCC
• IUPAC Name: diethoxymethylbenzene
• InChIKey: MAQMEXSLUSZDQM-UHFFFAOYSA-N
• INCHI: 1S/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(C1=CC=CC=C1)OCC
• Molecular Weight: 180.25
• Reaxy-Rn: 1947898
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947898&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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；Hygroscopic
• Refractive Index: 1.48
• Flash Point(°C): 65 °C
• Boil Point(°C): 222°C(lit.)
• Molecular Weight: 180.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 180.115 Da
• Monoisotopic Mass: 180.115 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 113.000
• 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