3,5-Diethyl-4-hydroxybenzaldehyde - ≥96% , CAS No.69574-07-8

CAS: 69574-07-8 Cat. No.: D194634 분자식: C₁₁H₁₄O₂ 분자량: 178.23

GRADE & PURITY ≥96%

Synonyms

EN300-2559897 | MFCD13152308 | SCHEMBL1858187 | AM83268 | DS-2358 | FT-0756832 | CL9168 | 2-(FMOC-AMINO)ETHYLBROMIDE | SY103348 | AKOS016002856 | 3,5-Diethyl-4-hydroxybenzaldehyde | 3,5-diethyl-4-hydroxy-benzaldehyde | A866806 | EINECS 274-047-2 | MLNOWFF

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

EN300-2559897 | MFCD13152308 | SCHEMBL1858187 | AM83268 | DS-2358 | FT-0756832 | CL9168 | 2-(FMOC-AMINO)ETHYLBROMIDE | SY103348 | AKOS016002856 | 3,5-Diethyl-4-hydroxybenzaldehyde | 3,5-diethyl-4-hydroxy-benzaldehyde | A866806 | EINECS 274-047-2 | MLNOWFF

사양 및 순도

≥96%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥96%

이름과 식별자

• 정식 스마일: CCC1=CC(=CC(=C1O)CC)C=O
• IUPAC Name: 3,5-diethyl-4-hydroxybenzaldehyde
• InChIKey: MLNOWFFHYALTKS-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-3-9-5-8(7-12)6-10(4-2)11(9)13/h5-7,13H,3-4H2,1-2H3
• 이성체 SMILES: CCC1=CC(=CC(=C1O)CC)C=O
• 분자량: 178.23
• Reaxy-Rn: 2261057
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2261057&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Benzoyl derivatives Phenols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• 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

화학 및 물리적 특성

• 분자량: 178.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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