Cas no 3615-05-2 (3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid)

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid structure
3615-05-2 structure
Product Name:3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
CAS No:3615-05-2
MF:C15H16O5
MW:276.284544944763
CID:921074
PubChem ID:270972
Update Time:2025-04-19

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
    • Ascochitine;
    • 3615-05-2
    • Ascochitine
    • Aschchitine from B624868 K051
    • CHEMBL489956
    • Ascochytin
    • SCHEMBL3119425
    • 3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid
    • ascochytine
    • UNII-CO17L3VWWJ
    • CO17L3VWWJ
    • 3-(Butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-2-benzopyran-7-carboxylic acid
    • NSC 114344
    • NSC-114344
    • Ascochitin
    • CHEBI:172513
    • 6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3-SEC-BUTYL-8-HYDROXY-4-METHYL-6-OXO-, (S)-(-)-
    • 6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 8-HYDROXY-4-METHYL-3-((1S)-1-METHYLPROPYL)-6-OXO-
    • CHEMBL1964740
    • 6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-(1-methylpropyl)-6-oxo-, (S)-
    • DTXSID80957563
    • Q27275562
    • 6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-
    • NSC114344
    • NCI60_000318
    • Inchi： 1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)
    • InChI Key： DZBCEUTUWOWUDY-UHFFFAOYSA-N
    • SMILES： O1C=C2C(=C(C(=O)O)C(C=C2C(C)=C1C(C)CC)=O)O

Computed Properties

  • Exact Mass: 276.10000
  • Monoisotopic Mass: 276.1
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 3
  • Complexity: 616
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 83.8A^2
  • XLogP3: 2.1

Experimental Properties

  • Density: 1.33
  • Boiling Point: 495.2°C at 760 mmHg
  • Flash Point: 187.2°C
  • Refractive Index: 1.6
  • PSA: 87.74000
  • LogP: 2.97030

3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid Customs Data

  • HS CODE：2932999099
  • Customs Data：

    China Customs Code:

    2932999099

    Overview:

    2932999099. Other heterocyclic compounds containing only oxygen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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