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    Technical details about CAS 30131-16-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 30131-16-9

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    PharmaCompass

    Rochem, your partner in developing, sourcing, and supplying pharmaceutical & animal health ingredients of Chinese origin.

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    2D Structure
    1. Also known as: 30131-16-9, Benzoic acid, 4-(4-phenylbutoxy)-, 4-(4-phenylbutoxy)-benzoic acid, Mfcd07787608, P-(phenylbutoxy)benzoic acid, 4-(4-phenylbutoxy)benzoicacid
    Molecular Formula
    C17H18O3
    Molecular Weight
    270.32  g/mol
    InChI Key
    XWCWFMQMZZPALR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(4-phenylbutoxy)benzoic acid
    2.1.2 InChI
    InChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)
    2.1.3 InChI Key
    XWCWFMQMZZPALR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 30131-16-9

    2. Benzoic Acid, 4-(4-phenylbutoxy)-

    3. 4-(4-phenylbutoxy)-benzoic Acid

    4. Mfcd07787608

    5. P-(phenylbutoxy)benzoic Acid

    6. 4-(4-phenylbutoxy)benzoicacid

    7. P-(4-phenylbutoxy)benzoic Acid

    8. Schembl2312866

    9. 4-(4-phenyl Butoxy)benzoic Acid

    10. Dtxsid30453146

    11. 4-(4-phenylbutyloxy)benzoic Acid

    12. 4-(4-phenyl Butoxy) Benzoic Acid

    13. Amy13481

    14. Bcp12462

    15. Zinc40434025

    16. Akos015914927

    17. Cs-w012381

    18. Ds-18357

    19. Sy035747

    20. Db-047713

    21. Ft-0638906

    22. P1997

    23. A25198

    24. D70470

    25. 131p169

    26. 4-(4-phenylbutoxy)benzoic Acid (intermediate Of Pranlukast);p-phenylbutoxybenzoic Acid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 270.32 g/mol
    Molecular Formula C17H18O3
    XLogP35
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass270.125594432 g/mol
    Monoisotopic Mass270.125594432 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity276
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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