Isobutyl salicylate

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  • Identifiers

    CAS number
    87-19-4

    Molecular formula
    C11H14O3

    SMILES
    CC(C)COC(=O)C1=CC=CC=C1O

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1819.0

  • Odor profile

    Fragrance
    Sweet 88.93%
    Green 88.0%
    Floral 84.37%
    Herbal 73.58%
    Balsamic 64.53%
    Woody 51.35%
    Fruity 49.01%
    Spicy 36.48%
    Fresh 34.21%
    Cortex 31.39%

     

    Flavor
    Herbal 46.01%
    Sweet 41.12%
    Bitter 34.61%
    Floral 33.42%
    Woody 32.57%
    Balsam 29.3%
    Powdery 28.6%
    Wintergreen 27.8%
    Spicy 27.18%
    Tobacco 24.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.43 (weak base)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -6 °C

    Boiling point

    • 261.00 °C. @ 760.00 mm Hg

    Flash point

    • 118.87 ˚C est.

    Solubility expt.

    • insoluble in water, glycerol; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • Isobutyl salicylate
    • 87-19-4
    • Isobutyl 2-hydroxybenzoate
    • 2-Methylpropyl 2-hydroxybenzoate
    • Isobutyl o-hydroxybenzoate
    • 2-Isobutoxycarbonylphenol
    • Benzoic acid, 2-hydroxy-, 2-methylpropyl ester
    • 2-Methylpropyl o-hydroxybenzoate
    • SALICYLIC ACID, ISOBUTYL ESTER
    • Orchindone
    • 2-Methyl-1-propyl salicylate
    • FEMA No. 2213
    • 2-Methylpropyl salicylate
    • EINECS 201-729-9
    • NSC 62140
    • Salicylic Acid Isobutyl Ester
    • iso-butyl salicylate
    • UNII-S122C080GX
    • BRN 2615955
    • DTXSID3047186
    • AI3-24370
    • S122C080GX
    • NSC-62140
    • DTXCID1027186
    • ISOBUTYL SALICYLATE [FCC]
    • ISOBUTYL SALICYLATE [FHFI]
    • 3-10-00-00121 (Beilstein Handbook Reference)
    • 2-Hydroxybenzoic Acid Isobutyl Ester
    • MFCD00020035
    • SCHEMBL39110
    • WLN: QR BVO1Y1&1
    • CHEMBL2260712
    • FEMA 2213
    • CHEBI:173947
    • NSC62140
    • Isobutyl salicylate, >=98%, FCC
    • Tox21_302515
    • AKOS015837517
    • CAS-87-19-4
    • NCGC00256854-01
    • BS-42299
    • NS00012691
    • S0013
    • Q2214311
    • F0001-2160
    • 201-729-9

  • Applications

    Isobutyl salicylate (CAS 87-19-4) is primarily used as a fragrance ingredient in perfumery and cosmetics, where it also acts as a fixative to extend scent longevity in perfumes, personal care products, and related formulations. It is commonly incorporated into household cleaning products to impart a pleasant odor. As an aroma chemical, it may be used as a flavor component in certain flavor formulations, subject to regulatory constraints; in industrial settings it can serve as a fragrance solvent or the intermediate for fragrance synthesis. These applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1544.54
    methanol 1519.63
    isopropanol 1485.96
    water 0.28
    ethyl acetate 775.05
    n-propanol 1308.8
    acetone 1679.75
    n-butanol 1464.45
    acetonitrile 844.91
    DMF 3359.41
    toluene 372.42
    isobutanol 1110.71
    1,4-dioxane 1055.9
    methyl acetate 783.96
    THF 2042.36
    2-butanone 1281.31
    n-pentanol 743.62
    sec-butanol 1374.85
    n-hexane 49.87
    ethylene glycol 235.66
    NMP 1405.97
    cyclohexane 70.24
    DMSO 1814.99
    n-butyl acetate 560.17
    n-octanol 236.29
    chloroform 1275.57
    n-propyl acetate 428.14
    acetic acid 829.72
    dichloromethane 1052.86
    cyclohexanone 1319.0
    propylene glycol 496.88
    isopropyl acetate 450.06
    DMAc 1735.39
    2-ethoxyethanol 714.2
    isopentanol 1100.02
    n-heptane 16.48
    ethyl formate 540.05
    1,2-dichloroethane 1111.24
    n-hexanol 679.75
    2-methoxyethanol 1578.01
    isobutyl acetate 252.28
    tetrachloromethane 80.71
    n-pentyl acetate 226.42
    transcutol 1546.68
    n-heptanol 231.79
    ethylbenzene 193.59
    MIBK 516.41
    2-propoxyethanol 875.14
    tert-butanol 1504.17
    MTBE 921.82
    2-butoxyethanol 408.24
    propionic acid 569.88
    o-xylene 205.22
    formic acid 266.68
    diethyl ether 782.21
    m-xylene 249.75
    p-xylene 222.07
    chlorobenzene 479.24
    dimethyl carbonate 291.81
    n-octane 8.18
    formamide 506.15
    cyclopentanone 1497.62
    2-pentanone 1084.9
    anisole 466.15
    cyclopentyl methyl ether 829.45
    gamma-butyrolactone 1202.49
    1-methoxy-2-propanol 1356.55
    pyridine 1016.07
    3-pentanone 575.03
    furfural 992.78
    n-dodecane 8.44
    diethylene glycol 606.21
    diisopropyl ether 168.01
    tert-amyl alcohol 1252.7
    acetylacetone 781.23
    n-hexadecane 9.89
    acetophenone 394.34
    methyl propionate 718.21
    isopentyl acetate 496.54
    trichloroethylene 1907.53
    n-nonanol 185.14
    cyclohexanol 924.23
    benzyl alcohol 452.97
    2-ethylhexanol 286.12
    isooctanol 182.05
    dipropyl ether 211.61
    1,2-dichlorobenzene 353.36
    ethyl lactate 233.54
    propylene carbonate 668.62
    n-methylformamide 1088.5
    2-pentanol 968.3
    n-pentane 51.65
    1-propoxy-2-propanol 583.88
    1-methoxy-2-propyl acetate 463.35
    2-(2-methoxypropoxy) propanol 338.47
    mesitylene 125.54
    ε-caprolactone 901.2
    p-cymene 84.49
    epichlorohydrin 1706.82
    1,1,1-trichloroethane 672.92
    2-aminoethanol 599.91
    morpholine-4-carbaldehyde 1125.62
    sulfolane 1308.35
    2,2,4-trimethylpentane 32.3
    2-methyltetrahydrofuran 1342.74
    n-hexyl acetate 368.96
    isooctane 25.37
    2-(2-butoxyethoxy)ethanol 561.13
    sec-butyl acetate 285.19
    tert-butyl acetate 482.03
    decalin 37.23
    glycerin 479.14
    diglyme 910.18
    acrylic acid 480.79
    isopropyl myristate 112.75
    n-butyric acid 994.79
    acetyl acetate 332.01
    di(2-ethylhexyl) phthalate 120.06
    ethyl propionate 351.16
    nitromethane 1343.63
    1,2-diethoxyethane 390.23
    benzonitrile 497.87
    trioctyl phosphate 93.63
    1-bromopropane 605.77
    gamma-valerolactone 1531.24
    n-decanol 127.39
    triethyl phosphate 118.56
    4-methyl-2-pentanol 399.11
    propionitrile 742.12
    vinylene carbonate 552.34
    1,1,2-trichlorotrifluoroethane 886.71
    DMS 265.28
    cumene 116.08
    2-octanol 159.24
    2-hexanone 567.62
    octyl acetate 158.56
    limonene 140.66
    1,2-dimethoxyethane 1108.88
    ethyl orthosilicate 112.44
    tributyl phosphate 118.73
    diacetone alcohol 774.69
    N,N-dimethylaniline 274.85
    acrylonitrile 879.23
    aniline 607.26
    1,3-propanediol 939.06
    bromobenzene 423.61
    dibromomethane 733.47
    1,1,2,2-tetrachloroethane 1580.18
    2-methyl-cyclohexyl acetate 210.04
    tetrabutyl urea 160.38
    diisobutyl methanol 144.35
    2-phenylethanol 381.9
    styrene 268.94
    dioctyl adipate 168.6
    dimethyl sulfate 393.71
    ethyl butyrate 287.79
    methyl lactate 396.25
    butyl lactate 239.79
    diethyl carbonate 186.03
    propanediol butyl ether 481.31
    triethyl orthoformate 170.9
    p-tert-butyltoluene 87.32
    methyl 4-tert-butylbenzoate 245.59
    morpholine 1733.16
    tert-butylamine 750.12
    n-dodecanol 90.38
    dimethoxymethane 1114.76
    ethylene carbonate 471.37
    cyrene 315.19
    2-ethoxyethyl acetate 321.8
    2-ethylhexyl acetate 336.2
    1,2,4-trichlorobenzene 426.82
    4-methylpyridine 1233.22
    dibutyl ether 197.52
    2,6-dimethyl-4-heptanol 144.35
    DEF 1159.59
    dimethyl isosorbide 462.4
    tetrachloroethylene 727.46
    eugenol 282.44
    triacetin 245.74
    span 80 284.51
    1,4-butanediol 312.34
    1,1-dichloroethane 1046.54
    2-methyl-1-pentanol 677.69
    methyl formate 687.07
    2-methyl-1-butanol 1065.26
    n-decane 13.73
    butyronitrile 953.12
    3,7-dimethyl-1-octanol 239.4
    1-chlorooctane 110.89
    1-chlorotetradecane 34.95
    n-nonane 12.79
    undecane 10.39
    tert-butylcyclohexane 36.29
    cyclooctane 18.42
    cyclopentanol 926.02
    tetrahydropyran 1355.75
    tert-amyl methyl ether 615.99
    2,5,8-trioxanonane 546.65
    1-hexene 297.88
    2-isopropoxyethanol 489.35
    2,2,2-trifluoroethanol 216.93
    methyl butyrate 556.44

    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

Botanical

Name CAS Botanical Proportion
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%