1. Primary Information
| English name: | 3-Butyl-4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)thiophen-2-one;4-ethyl-2-methyl-2-(2-methylbuta-1,3-dienyl)-5-methylidenethiophen-3-ol;4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)-3-[4-(4-methylphenyl)butyl]thiophen-2-one;4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)-3-[2-(4-methylphenyl)ethyl]thiophen-2-one;4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)-3-propylthiophen-2-one |
| CAS No.: | 70131-50-9 |
| Molecular formula: | C162H204O17S9 |
| Molecular weight: | g/mol |
| SMILES: | CCCCC1=C(C(SC1=O)(C)C=C(C)C=C)O.CCCC1=C(C(SC1=O)(C)C=C(C)C=C)O.CCC1=C(C(SC1=C)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCC2=C(C(SC2=O)(C)C=C(C)C=C)O |
| Structural class: | |
| Other identifiers: |
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2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100g | Activity>100mol/kg | 120 | 2-8℃ | in stock | - |
| Kehua Intelligence | 500g | Activity>100mol/kg | 280 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | Activity>180mol/kg | 28 | 2-8℃ | in stock | - |
| Kehua Intelligence | 500g | Activity>180mol/kg | 54 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-butyl-4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)thiophen-2-one;4-ethyl-2-methyl-2-(2-methylbuta-1,3-dienyl)-5-methylidenethiophen-3-ol;4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)-3-[4-(4-methylphenyl)butyl]thiophen-2-one;4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)-3-[2-(4-methylphenyl)ethyl]thiophen-2-one;4-hydroxy-5-methyl-5-(2-methylbuta-1,3-dienyl)-3-propylthiophen-2-one
4.2 InChI
InChI=1S/4C21H26O2S.2C19H22O2S.C14H20O2S.C13H18O2S.C13H18OS/c4*1-5-15(2)14-21(4)19(22)18(20(23)24-21)9-7-6-8-17-12-10-16(3)11-13-17;2*1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15;1-5-7-8-11-12(15)14(4,17-13(11)16)9-10(3)6-2;1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2;1-6-9(3)8-13(5)12(14)11(7-2)10(4)15-13/h4*5,10-14,22H,1,6-9H2,2-4H3;2*5-9,12,20H,1,10-11H2,2-4H3;6,9,15H,2,5,7-8H2,1,3-4H3;6,8,14H,2,5,7H2,1,3-4H3;6,8,14H,1,4,7H2,2-3,5H3
4.3 InChIKey
QZWDCJBBGBXHMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C(SC1=O)(C)C=C(C)C=C)O.CCCC1=C(C(SC1=O)(C)C=C(C)C=C)O.CCC1=C(C(SC1=C)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCCCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCC2=C(C(SC2=O)(C)C=C(C)C=C)O.CC1=CC=C(C=C1)CCC2=C(C(SC2=O)(C)C=C(C)C=C)O
4.5 Isomeric SMILES
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