3,4-Dimethoxybenzylideneacetone - ≥98% , CAS No.15001-27-1

CAS: 15001-27-1 Cat. No.: D167432 Summenformel: C₁₂H₁₄O₃ Molekulargewicht: 206.24

GRADE & PURITY ≥98%

Synonyms

3,4-DIMETHOXYBENZYLIDENEACETONE | NSC-96088 | (3E)-4-(3,4-dimethoxyphenyl)but-3-en-2-one | Diacetyl Acyclovir | 4-(3,4-Dimethoxyphenyl)-3-buten-2-one | XUYBNDHXZMIALN-SNAWJCMRSA-N | 3,4-dimethoxybenzalacetone | J-008652 | UNII-DBT8CR6TVM | NSC 96088 | 3-B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3,4-DIMETHOXYBENZYLIDENEACETONE | NSC-96088 | (3E)-4-(3,4-dimethoxyphenyl)but-3-en-2-one | Diacetyl Acyclovir | 4-(3,4-Dimethoxyphenyl)-3-buten-2-one | XUYBNDHXZMIALN-SNAWJCMRSA-N | 3,4-dimethoxybenzalacetone | J-008652 | UNII-DBT8CR6TVM | NSC 96088 | 3-B

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CC(=O)C=CC1=CC(=C(C=C1)OC)OC

IUPAC Name

(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-one

InChIKey

XUYBNDHXZMIALN-SNAWJCMRSA-N

INCHI

1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-8H,1-3H3/b5-4+

Isomere SMILES

CC(=O)/C=C/C1=CC(=C(C=C1)OC)OC

Molekulargewicht

206.24

Reaxy-Rn

1967327

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1967327&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenol ether - Styrene - Phenoxy compound - Alkyl aryl ether - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Ketone - Ether - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: 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: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 85-87° C
• Molekulargewicht: 206.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% 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 15001-27-1, the molecular formula is C12H14O3, and the molecular weight is 206.24 g/mol. InChIKey XUYBNDHXZMIALN-SNAWJCMRSA-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.