Veratrole - ≥99% , CAS No.91-16-7

CAS: 91-16-7 Cat. No.: V108547 Formula: C₈H₁₀O₂ Molecular Weight: 138.16 Beilstein Registry Number: 1364621 EC Number: 202-045-3 PubChem CID: 7043

GRADE & PURITY ≥99%

Synonyms

Catechol dimethyl ether | EN300-16122 | HY-B1812 | 2-Dimethoxybenzol | Guaiacol methylether | NSC 16934 | Q-200062 | Q131994 | STL146732 | ghl.PD_Mitscher_leg0.397 | Methyl guaiacol | 1,2-Dimethoxybenzene, puriss., >=99.0% (GC) | AKOS000120951 | F1908-010

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Catechol dimethyl ether | EN300-16122 | HY-B1812 | 2-Dimethoxybenzol | Guaiacol methylether | NSC 16934 | Q-200062 | Q131994 | STL146732 | ghl.PD_Mitscher_leg0.397 | Methyl guaiacol | 1,2-Dimethoxybenzene, puriss., >=99.0% (GC) | AKOS000120951 | F1908-010

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

504751232

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751232

Canonical Smiles

COC1=CC=CC=C1OC

IUPAC Name

1,2-dimethoxybenzene

InChIKey

ABDKAPXRBAPSQN-UHFFFAOYSA-N

INCHI

1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

Isomeric SMILES

COC1=CC=CC=C1OC

WGK Germany

1

RTECS

CZ6475000

PubChem CID

7043

Molecular Weight

138.16

Beilstein

1364621

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 Anisoles Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: dimethoxybenzene

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)

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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

Trichoplusia ni (986 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• x_freezing_point: 21 °C
• x_refractive_index: 1.5827
• x_flash_point_drop_fahrenheit: 87℃
• x_flash_point_drop_centigrade: 87℃
• x_boil_point_char: 206-207°C
• x_melt_point_char: 22-23°C
• Molecular Weight: 138.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 138.068 Da
• Monoisotopic Mass: 138.068 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 81.300
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 91-16-7, the molecular formula is C8H10O2, and the molecular weight is 138.16 g/mol. InChIKey ABDKAPXRBAPSQN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.