3-Hydroxy-4,5-dimethoxybenzaldehyde - ≥98% , CAS No.29865-90-5

CAS: 29865-90-5 Cat. No.: H157421 Formule: C₉H₁₀O₄ Poids moléculaire: 182.18 Beilstein Registry Number: 8(4)2718 Numéro CE: 624-297-7

QUALITÉ & PURETÉ ≥98%

Synonyms

BCP28063 | 3-Hydroxy-4,5-dimethoxybenzaldehyde # | AC-4476 | 4,5-dimethoxy-3-hydroxybenzaldehyde | SCHEMBL1050289 | 3,4-Dimethoxy-5-hydroxybenzaldehyde | FT-0600617 | Benzaldehyde, 3-hydroxy-4,5-dimethoxy- | 5-Hydroxy-3,4-dimethoxybenzaldehyde | DTXSID501

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

BCP28063 | 3-Hydroxy-4,5-dimethoxybenzaldehyde # | AC-4476 | 4,5-dimethoxy-3-hydroxybenzaldehyde | SCHEMBL1050289 | 3,4-Dimethoxy-5-hydroxybenzaldehyde | FT-0600617 | Benzaldehyde, 3-hydroxy-4,5-dimethoxy- | 5-Hydroxy-3,4-dimethoxybenzaldehyde | DTXSID501

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488188118

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188118

Sourires canoniques

COC1=CC(=CC(=C1OC)O)C=O

IUPAC Name

3-hydroxy-4,5-dimethoxybenzaldehyde

InChIKey

NVLTWXMZECWWPC-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3

Isomères SMILES

COC1=CC(=CC(=C1OC)O)C=O

WGK Allemagne

3

Poids moléculaire

182.18

Beilstein

8(4)2718

Reaxy-Rn

2104147

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2104147&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Dimethoxybenzenes Hydroxybenzaldehydes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Ether - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Sensibilité: Air Sensitive
• Point d'ébullition (°C): 180 °C/12 mmHg
• Point de fusion (°C): 66 °C
• Poids moléculaire: 182.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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