2-Allyl-3-hydroxybenzaldehyde - ≥97%, stabilized with TBC , CAS No.79950-42-8

CAS: 79950-42-8 Cat. No.: A700820 분자식: C₁₀H₁₀O₂ 분자량: 162.19 EC 번호: 807-729-0 PubChem CID: 2775156

GRADE & PURITY ≥97%, stabilized with TBC

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥97%, stabilized with TBC

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥97%

이름과 식별자

• 정식 스마일: C=CCC1=C(C=CC=C1O)C=O
• IUPAC Name: 3-hydroxy-2-prop-2-enylbenzaldehyde
• InChIKey: QVHRAGBOMUXWRI-UHFFFAOYSA-N
• INCHI: 1S/C10H10O2/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2-3,5-7,12H,1,4H2
• 이성체 SMILES: C=CCC1=C(C=CC=C1O)C=O
• PubChem CID: 2775156
• 분자량: 162.19

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 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - 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

• 감도: Air sensitive
• 분자량: 162.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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