2,6-Dimethyl-4-hydroxybenzaldehyde - ≥97% , CAS No.70547-87-4

CAS: 70547-87-4 Cat. No.: D189189 分子式: C₉H₁₀O₂ 分子量: 150.18 EC番号: 639-426-2

GRADE & PURITY ≥97%

Synonyms

AC-1194 | Benzaldehyde, 4-hydroxy-2,6-dimethyl- | AKOS005145852 | FT-0654331 | AM20041052 | Z1201617288 | CTABR | SCHEMBL516188 | Klorocid S | EN300-301908 | Q-200486 | 2.6-dimethyl-4-hydroxy-benzaldehyde | 2,6-dimethyl-4-hydroxy benzaldehyde | 3,5-Dimeth

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

AC-1194 | Benzaldehyde, 4-hydroxy-2,6-dimethyl- | AKOS005145852 | FT-0654331 | AM20041052 | Z1201617288 | CTABR | SCHEMBL516188 | Klorocid S | EN300-301908 | Q-200486 | 2.6-dimethyl-4-hydroxy-benzaldehyde | 2,6-dimethyl-4-hydroxy benzaldehyde | 3,5-Dimeth

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

508807812

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508807812

カノニカル・スマイル

CC1=CC(=CC(=C1C=O)C)O

IUPAC Name

4-hydroxy-2,6-dimethylbenzaldehyde

InChIKey

XXTRGLCPRZQPHJ-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-6-3-8(11)4-7(2)9(6)5-10/h3-5,11H,1-2H3

異性体SMILES

CC1=CC(=CC(=C1C=O)C)O

分子量

150.18

Reaxy-Rn

1937522

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1937522&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: m-Xylenes Meta cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - M-xylene - Xylene - M-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 150.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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