Ibuprofen, (+-)-

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  • Identifiers

    CAS number
    58560-75-1

    Molecular formula
    C13H18O2

    SMILES
    CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Floral 63.67%
    Sweet 48.45%
    Honey 42.39%
    Animal 40.32%
    Balsamic 37.97%
    Fatty 34.58%
    Green 34.13%
    Waxy 33.06%
    Woody 31.44%
    Dry 30.21%

     

    Flavor
    Floral 48.44%
    Green 41.73%
    Waxy 34.53%
    Sweet 33.09%
    Mild 29.34%
    Oily 28.99%
    Woody 26.83%
    Herbal 26.54%
    Tropical 26.36%
    Fruity 23.84%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.46 (weak base)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 75-77.5 ºC
    • 75-77 °C
    • 76 °C

    Boiling point

    • 157 ºC

    Flash point

    • 153.65 ˚C est.

    Solubility expt.

    • 21 mg/L (at 25 °C)
    • Readily sol in most org solvents
    • VERY SOLUBLE IN ALCOHOL
    • In water, 21 mg/l @ 25 °C
    • 0.021 mg/mL at 25 °C

  • Synonyms

    • 58560-75-1
    • RefChem:6648
    • IBUPROFEN, (+-)-
    • ibuprofen
    • 15687-27-1
    • 2-(4-Isobutylphenyl)propanoic acid
    • Motrin
    • Brufen
    • Advil
    • Nurofen
    • Buburone
    • Medipren
    • Dolgit
    • Liptan
    • Nuprin
    • 2-[4-(2-methylpropyl)phenyl]propanoic acid
    • Anflagen
    • Butylenin
    • Ibuprocin
    • Ebufac
    • Lamidon
    • Mynosedin
    • Apsifen
    • Epobron
    • Haltran
    • Ibumetin
    • Roidenin
    • Trendar
    • Adran
    • Andran
    • Bluton
    • Nobfen
    • Nobgen
    • PediaProfen
    • Rufen
    • Brufanic
    • Ibuprohm
    • Nobfelon
    • Brufort
    • Burana
    • Inabrin
    • Pantrop
    • Rebugen
    • Suspren
    • Tabalon
    • (RS)-Ibuprofen
    • Anco
    • Urem
    • Ibu-slo
    • Napacetin
    • Ibufen
    • Ibuprin
    • Paxofen
    • Profen
    • Midol
    • 4-Isobutylhydratropic acid
    • Cap-Profen
    • Tab-Profen
    • (+/-)-Ibuprofen
    • Ibu-Tab
    • p-Isobutylhydratropic acid
    • Ibuprofeno
    • Ibuprofenum
    • Proartinal
    • Dibufen
    • Optifen
    • Ostofen
    • Panafen
    • Proflex
    • Quadrax
    • Uprofen
    • Carol
    • Dolgin
    • Cobo
    • (+-)-Ibuprofen
    • Artril 300
    • Midol 200
    • duralbuprofen
    • Butacortelone
    • Amibufen
    • Caldolor
    • Dolgirid
    • Ibuprofene
    • Lebrufen
    • Seclodin
    • Amelior
    • Femadon
    • Ibutid
    • Inoven
    • alpha-(4-Isobutylphenyl)propionic acid
    • Brufen Retard
    • 4-Isobutyl-alpha-methylphenylacetic acid
    • Ibu-Attritin
    • Dolo-Dolgit
    • ACHES-N-PAIN
    • IP-82
    • (+-)-p-Isobutylhydratropic acid
    • Pedea
    • U-18,573
    • RD 13621
    • Hydratropic acid, p-isobutyl-
    • IB-100
    • (4-Isobutylphenyl)-alpha-methylacetic acid
    • p-Isobutyl-2-phenylpropionic acid
    • (+-)-2-(p-Isobutylphenyl)propionic acid
    • alpha-(p-isobutylphenyl)propionic acid
    • rac Ibuprofen
    • Racemic ibuprofen
    • 2-(p-Isobutylphenyl)propionic acid
    • alpha-p-Isobutylphenylpropionic acid
    • MFCD00010393
    • (+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid
    • Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-
    • alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid
    • Ibren
    • Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-
    • Novoprofen
    • Amersol
    • Dolocyl
    • Lidifen
    • Unipron
    • Rafen
    • WK2XYI10QM
    • Ibu
    • CHEMBL521
    • Ifen
    • U-18573
    • 15687-27-1

  • Applications

    Ibuprofen, (+-), CAS 58560-75-1, is primarily used as an active pharmaceutical ingredient in NSAID analgesic medicines for oral use, in formulations such as tablets or capsules (OTC and prescription). It is also employed in topical analgesic formulations such as gels or creams for local pain relief. In pharmaceutical development, ibuprofen is used for formulation optimization, solubility and bioavailability studies, and comparative testing of drug delivery systems. It may also be considered for personal care products with medicated, topical anti-inflammatory applications, within local regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1069.56
    methanol 1344.51
    isopropanol 840.35
    water 0.3
    ethyl acetate 785.67
    n-propanol 809.15
    acetone 978.6
    n-butanol 686.53
    acetonitrile 451.96
    DMF 1399.79
    toluene 145.01
    isobutanol 629.86
    1,4-dioxane 775.62
    methyl acetate 589.92
    THF 1116.71
    2-butanone 839.72
    n-pentanol 657.37
    sec-butanol 658.28
    n-hexane 174.97
    ethylene glycol 138.49
    NMP 728.23
    cyclohexane 25.11
    DMSO 917.2
    n-butyl acetate 537.56
    n-octanol 159.47
    chloroform 522.3
    n-propyl acetate 425.51
    acetic acid 268.75
    dichloromethane 409.87
    cyclohexanone 647.36
    propylene glycol 258.8
    isopropyl acetate 497.88
    DMAc 1077.78
    2-ethoxyethanol 712.1
    isopentanol 622.36
    n-heptane 16.62
    ethyl formate 233.76
    1,2-dichloroethane 524.1
    n-hexanol 672.53
    2-methoxyethanol 1002.62
    isobutyl acetate 293.02
    tetrachloromethane 63.57
    n-pentyl acetate 193.91
    transcutol 1376.4
    n-heptanol 209.39
    ethylbenzene 118.15
    MIBK 468.96
    2-propoxyethanol 965.45
    tert-butanol 1101.74
    MTBE 1177.99
    2-butoxyethanol 362.82
    propionic acid 342.59
    o-xylene 111.99
    formic acid 116.42
    diethyl ether 945.05
    m-xylene 157.38
    p-xylene 127.27
    chlorobenzene 173.76
    dimethyl carbonate 164.69
    n-octane 9.64
    formamide 223.94
    cyclopentanone 836.03
    2-pentanone 832.62
    anisole 297.77
    cyclopentyl methyl ether 767.97
    gamma-butyrolactone 675.77
    1-methoxy-2-propanol 918.92
    pyridine 325.69
    3-pentanone 545.77
    furfural 375.17
    n-dodecane 6.24
    diethylene glycol 540.79
    diisopropyl ether 259.18
    tert-amyl alcohol 800.23
    acetylacetone 532.09
    n-hexadecane 7.34
    acetophenone 221.12
    methyl propionate 643.55
    isopentyl acetate 488.35
    trichloroethylene 735.75
    n-nonanol 136.04
    cyclohexanol 366.51
    benzyl alcohol 238.17
    2-ethylhexanol 275.31
    isooctanol 170.96
    dipropyl ether 284.72
    1,2-dichlorobenzene 152.52
    ethyl lactate 162.34
    propylene carbonate 311.82
    n-methylformamide 631.16
    2-pentanol 543.76
    n-pentane 49.9
    1-propoxy-2-propanol 626.56
    1-methoxy-2-propyl acetate 514.4
    2-(2-methoxypropoxy) propanol 261.9
    mesitylene 88.67
    ε-caprolactone 507.02
    p-cymene 57.27
    epichlorohydrin 911.32
    1,1,1-trichloroethane 335.79
    2-aminoethanol 412.97
    morpholine-4-carbaldehyde 779.99
    sulfolane 719.98
    2,2,4-trimethylpentane 30.41
    2-methyltetrahydrofuran 863.25
    n-hexyl acetate 280.21
    isooctane 31.6
    2-(2-butoxyethoxy)ethanol 456.21
    sec-butyl acetate 321.49
    tert-butyl acetate 570.72
    decalin 29.85
    glycerin 271.27
    diglyme 673.88
    acrylic acid 191.28
    isopropyl myristate 91.31
    n-butyric acid 504.06
    acetyl acetate 200.73
    di(2-ethylhexyl) phthalate 86.09
    ethyl propionate 345.63
    nitromethane 527.75
    1,2-diethoxyethane 482.23
    benzonitrile 187.28
    trioctyl phosphate 69.93
    1-bromopropane 305.62
    gamma-valerolactone 902.39
    n-decanol 101.08
    triethyl phosphate 86.34
    4-methyl-2-pentanol 325.39
    propionitrile 412.77
    vinylene carbonate 221.3
    1,1,2-trichlorotrifluoroethane 463.98
    DMS 195.17
    cumene 85.21
    2-octanol 133.98
    2-hexanone 526.27
    octyl acetate 127.27
    limonene 93.82
    1,2-dimethoxyethane 883.17
    ethyl orthosilicate 99.11
    tributyl phosphate 87.12
    diacetone alcohol 627.76
    N,N-dimethylaniline 201.81
    acrylonitrile 371.75
    aniline 267.57
    1,3-propanediol 511.78
    bromobenzene 156.41
    dibromomethane 304.15
    1,1,2,2-tetrachloroethane 700.27
    2-methyl-cyclohexyl acetate 189.26
    tetrabutyl urea 110.75
    diisobutyl methanol 126.24
    2-phenylethanol 268.06
    styrene 130.62
    dioctyl adipate 116.79
    dimethyl sulfate 260.3
    ethyl butyrate 254.63
    methyl lactate 234.84
    butyl lactate 182.69
    diethyl carbonate 121.46
    propanediol butyl ether 302.64
    triethyl orthoformate 154.34
    p-tert-butyltoluene 63.36
    methyl 4-tert-butylbenzoate 175.45
    morpholine 1141.56
    tert-butylamine 648.64
    n-dodecanol 72.17
    dimethoxymethane 888.01
    ethylene carbonate 206.71
    cyrene 229.82
    2-ethoxyethyl acetate 295.83
    2-ethylhexyl acetate 328.26
    1,2,4-trichlorobenzene 185.11
    4-methylpyridine 435.87
    dibutyl ether 180.11
    2,6-dimethyl-4-heptanol 126.24
    DEF 785.97
    dimethyl isosorbide 390.01
    tetrachloroethylene 359.18
    eugenol 197.17
    triacetin 180.89
    span 80 223.71
    1,4-butanediol 261.13
    1,1-dichloroethane 526.67
    2-methyl-1-pentanol 538.46
    methyl formate 287.92
    2-methyl-1-butanol 607.96
    n-decane 11.48
    butyronitrile 431.66
    3,7-dimethyl-1-octanol 172.32
    1-chlorooctane 83.03
    1-chlorotetradecane 25.93
    n-nonane 11.88
    undecane 8.33
    tert-butylcyclohexane 41.56
    cyclooctane 11.52
    cyclopentanol 390.43
    tetrahydropyran 773.78
    tert-amyl methyl ether 688.34
    2,5,8-trioxanonane 391.83
    1-hexene 552.68
    2-isopropoxyethanol 556.37
    2,2,2-trifluoroethanol 93.55
    methyl butyrate 424.49

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction