3-Butylidenephthalide - ≥96%, mixture of cis and trans isomers , CAS No.551-08-6

CAS: 551-08-6 Cat. No.: B138989 Summenformel: C₁₂H₁₂O₂ Molekulargewicht: 188.22 EG-Nummer: 208-991-3

GRADE & PURITY ≥96%, mixture of cis and trans isomers

Synonyms

InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8 | BUTYLIDENEPHTHALIDE, (Z)- | NSC325307 | NSC-325307 | (Z)-3-butylideneisobenzofuran-1(3H)-one | 3-Butylideneisobenzofuran-1(3H)-one | WMBOCUXXNSOQHM-FLIBITNWSA-N | AC-34145 | 3

Storage

Room temperature

Shipped In

Normal

Übersicht

3-Butylidenephthalide is a bioactive phthalide compound of Chuanxiong rhizoma, a Chinese herbal medicine used for treating headache obtained from the root of Ligusticum chuanxiong Hort.

Specifications

Synonyme

InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8 | BUTYLIDENEPHTHALIDE, (Z)- | NSC325307 | NSC-325307 | (Z)-3-butylideneisobenzofuran-1(3H)-one | 3-Butylideneisobenzofuran-1(3H)-one | WMBOCUXXNSOQHM-FLIBITNWSA-N | AC-34145 | 3

Spezifikationen & Reinheit

≥96%, mixture of cis and trans isomers

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488190938

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190938

Kanonisches Lächeln

CCCC=C1C2=CC=CC=C2C(=O)O1

IUPAC Name

(3Z)-3-butylidene-2-benzofuran-1-one

InChIKey

WMBOCUXXNSOQHM-FLIBITNWSA-N

INCHI

1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-

Isomere SMILES

CCC/C=C\1/C2=CC=CC=C2C(=O)O1

WGK Deutschland

3

RTECS

TI3692500

Molekulargewicht

188.22

Reaxy-Rn

5145

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5145&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofuranones
• Alternative Parents: Benzenoids Enol esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Benzenoid - Enol ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isobenzofuranones. These are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
• External Descriptors: 2-benzofurans - gamma-lactone

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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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

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Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: n20/D 1.577
• Siedepunkt (°C): 139-142 °C/5 mmHg
• Molekulargewicht: 188.220 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 188.084 Da
• Monoisotopic Mass: 188.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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