Hexadecanoic acid butyl ester






Names

    • Hexadecanoic acid, butyl ester
    • hexadecanoic acid butyl ester
    • Palmitic Acid Butyl Ester
    • Butyl hexadecanoate
    • AI3-07959
    • PALMITICACIDN-BUTYLESTER
    • CS-0185578
    • n-Butyl palmitate
    • HY-W127338
    • BUTYL PALMITATE [USP-RS]
    • PALMITIC ACID N-BUTYL ESTER
    • NSC4815
    • MFCD00053738
    • EINECS 203-829-8
    • P0649
    • Hexadecanoic acid butyl ester
    • n-Butyl hexadecanoate
    • 111-06-8
    • UNII-DUQ37A5I26
    • NSC 4815
    • Q24735748
    • D91992
    • STL268849
    • AS-19620
    • BUTYL PALMITATE
    • Butyl ester of hexadecanoic acid
    • Palmitic acid, butyl ester
    • palmitic acid N-butyl ester, AldrichCPR
    • NS00019868
    • CHEBI:132549
    • AKOS016358294
    • DTXSID3059395
    • DUQ37A5I26
    • NSC-4815
    • SCHEMBL284459

Attributes

  • Canonical SMILES

    CCCCCCCCCCCCCCCC(OCCCC)=O

  • InChI

    InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3

  • Molecule Class: Minor compounds
  • TPSA: 26.3
  • #RotBonds: 17
  • MW: 312.538
  • HBD: 0
  • HBA: 2
  • logP: 6.811000000000008
  • Chemical Formula: C20H40O2


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. catharinensis Brazil 403124 UEC117862

External Databases


References

  • Chromatographic analysis and antioxidant capacity of Tabernaemontana catharinensis. Nat Prod Commun, 2014 (PMID 24660464).

Compound-Protein Relationships


Compound Activities

    • Antioxidant

Predicted NMR Spectral Data


Predicted MS Fragmentation Pattern

    N.B.: It is recommended to zoom in on a specific area of an MS plot before hovering on a peak.

Predicted ADMET Properties

    Property Model Name Predicted Value
    Absorption Caco-2 (logPaap) -4.94
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.67
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.26
    Distribution Blood-Brain Barrier (Central Nervous System) -1.81
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.62
    Plasma Protein Binding 35.91
    Steady State Volume of Distribution 1.96
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Inhibitor
    CYP 1A2 substrate Non-Substrate
    CYP 2C19 Inhibitor Non-Inhibitor
    CYP 2C19 substrate Non-Substrate
    CYP 2C9 Inhibitor Non-Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 5.99
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 1.7
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose 2.35
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 4.97
    Micronucleos Safe
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Safe
    T. Pyriformis 7.07
    Rat (Acute) 1.53
    Rat (Chronic Oral) 2.45
    Fathead Minnow 4.12
    Respiratory Disease Safe
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 351.82
    Hydration Free Energy -0.28
    Log(D) at pH=7.4 6.12
    Log(P) 8.73
    Log S -6.62
    Log(Vapor Pressure) -5.11
    Melting Point 11.75
    pKa Acid 11.35
    pKa Basic 5.88