3,4-Dimethoxybenzaldehyde - 10mM in DMSO , CAS No.120-14-9

CAS: 120-14-9 Cat. No.: D420889 Molecular Weight: 166.17 Beilstein Registry Number: 473899 EC Number: 204-373-2

GRADE & PURITY 10mM in DMSO

Synonyms

NCGC00091642-03 | VERATRALDEHYDE [FCC] | AM20050100 | Veratrumaldehyde | 3,4-Dimethoxybenzaldehyde, 99% | Benzaldehyde, 3,4-dimethoxy- | VERATRALDEHYDE | Veratraldehyde (3,4-Dimethoxybenzaldehyde) | AC-10201 | Methylvanillin | SY004136 | NSC 24521 | Tox21

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

3,4-dimethoxybenzaldehyde and cyclodextrin form a 1:1 inclusion compound. It reacts with 3-acetyl-2,5-dimethylthiophene to form chalcone dye 2e-3 - (3,4-dimethoxyphenyl) - 1 - (2,5-dimethylthiophene-3-yl) propyl-2-ene-1-one.

3,4-dimethoxybenzaldehyde is used to prepare 4-chloromethyl-2 - (dimethoxyphenyl) - 1,3-dioxygentyl. It is used to synthesize the (+ - violet acid) with anti HIV activity.

Specifications

Synonyms

NCGC00091642-03 | VERATRALDEHYDE [FCC] | AM20050100 | Veratrumaldehyde | 3, 4-Dimethoxybenzaldehyde, 99% | Benzaldehyde, 3, 4-dimethoxy- | VERATRALDEHYDE | Veratraldehyde (3, 4-Dimethoxybenzaldehyde) | AC-10201 | Methylvanillin | SY004136 | NSC 24521 | Tox21

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 528757919
• Canonical Smiles: COC1=C(C=C(C=C1)C=O)OC
• IUPAC Name: 3,4-dimethoxybenzaldehyde
• InChIKey: WJUFSDZVCOTFON-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C=O)OC
• WGK Germany: 3
• RTECS: YX5088000
• Molecular Weight: 166.17
• Beilstein: 473899
• Reaxy-Rn: 473899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=473899&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: a small molecule

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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Meloidogyne incognita (862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hepatitis B virus (7925 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Collagen (21 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air & Light sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110℃
• Boil Point(°C): 281°C
• Melt Point(°C): 42-43°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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

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