3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

Base Information

• Chemical Name: 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
• CAS No.: 4431-01-0
• Molecular Formula: C12H14O2
• Molecular Weight: 190.24
• Hs Code.: 29322090
• DSSTox Substance ID: DTXSID40863398
• Wikidata: Q104169025
• Mol file: 4431-01-0.mol

Synonyms:cis-ligustilide;3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one;KBio2_002182;Spectrum_001702;SpecPlus_000585;Spectrum4_001816;KBioGR_002456;KBioSS_002182;DivK1c_006681;SCHEMBL4087027;KBio1_001625;KBio2_004750;KBio2_007318;DTXSID40863398;AKOS028108679;FT-0654457

Chemical Property of 3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

Chemical Property:

• Appearance/Colour: Yellow brown powder
• Vapor Pressure: 6.55E-06mmHg at 25°C
• Melting Point: 297-298ºC
• Refractive Index: 1.544
• Boiling Point: 377.9 °C at 760 mmHg
• Flash Point: 158.6 °C
• PSA: 26.30000
• Density: 1.1 g/cm³
• LogP: 2.87380
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 345

Purity/Quality:

98%min ^*data from raw suppliers

Ligustilide ^*data from reagent suppliers

Safty Information:

• Statements: 22/23
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC=C1C2=C(C=CCC2)C(=O)O1