Isopropyl ferulate

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  • Identifiers

    CAS number
    59831-94-6

    Molecular formula
    C13H16O4

    SMILES
    CC(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 58.79%
    Vanilla 55.04%
    Spicy 52.27%
    Balsamic 48.24%
    Fruity 45.91%
    Woody 33.53%
    Caramellic 33.5%
    Powdery 33.42%
    Creamy 32.95%
    Clove 32.32%

     

    Flavor
    Fruity 41.5%
    Bitter 30.33%
    Sweet 27.47%
    Odorless 25.61%
    Floral 23.96%
    Powdery 23.82%
    Grape 21.95%
    Mild 20.87%
    Ethyl benzoate 20.01%
    Woody 19.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.25 (weak base)

    Molecular weight
    236.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    339°C

    Flash point

    • 151.79 ˚C est.

  • Synonyms

    • Isopropyl ferulate
    • 59831-94-6
    • 4-Hydroxy-3-methoxycinnamic acid isopropyl ester
    • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 1-methylethyl ester
    • CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, ISOPROPYL ESTER
    • RefChem:149817
    • Isopropyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
    • Trans-isopropyl ferulate
    • propan-2-yl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    • Isopropylferulate
    • CHEMBL2088765
    • SCHEMBL14977974
    • isopropyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
    • HY-N4203
    • MFCD01736873
    • AKOS015917572
    • DA-54446
    • MS-23371
    • CS-0032422
    • F82182
    • Isopropyl3-(4-hydroxy-3-methoxyphenyl)acrylate
    • 831I946
    • 59831-94-6

  • Applications

    Isopropyl ferulate is used as an aroma compound in perfumery and flavor applications, typically functioning as an odorant and, where appropriate, as a fragrance fixative. It is also employed in cosmetics and personal care as an antioxidant and formulation stabilizer to improve product longevity. In polymer and coating industries, it acts as an antioxidant and light stabilizer to mitigate oxidation and photodegradation of plastics, coatings, and adhesives. It is occasionally evaluated as an additive in inks and coatings to improve stability and contribute fragrance. Additionally, as a lipophilic ferulate ester, it can serve as an intermediate in organic synthesis for fragrance or specialty chemical products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 178.04
    methanol 239.52
    isopropanol 140.8
    water 0.19
    ethyl acetate 181.93
    n-propanol 103.53
    acetone 366.21
    n-butanol 87.83
    acetonitrile 148.9
    DMF 353.1
    toluene 35.91
    isobutanol 67.96
    1,4-dioxane 345.24
    methyl acetate 178.22
    THF 686.75
    2-butanone 159.92
    n-pentanol 80.74
    sec-butanol 105.51
    n-hexane 5.0
    ethylene glycol 48.84
    NMP 181.39
    cyclohexane 5.5
    DMSO 621.38
    n-butyl acetate 87.2
    n-octanol 36.44
    chloroform 228.02
    n-propyl acetate 86.13
    acetic acid 237.44
    dichloromethane 231.08
    cyclohexanone 160.43
    propylene glycol 76.38
    isopropyl acetate 92.17
    DMAc 341.92
    2-ethoxyethanol 220.56
    isopentanol 78.72
    n-heptane 3.34
    ethyl formate 91.32
    1,2-dichloroethane 180.9
    n-hexanol 70.57
    2-methoxyethanol 362.93
    isobutyl acetate 58.87
    tetrachloromethane 17.2
    n-pentyl acetate 47.34
    transcutol 309.77
    n-heptanol 34.02
    ethylbenzene 27.57
    MIBK 88.45
    2-propoxyethanol 178.01
    tert-butanol 344.41
    MTBE 151.18
    2-butoxyethanol 79.53
    propionic acid 102.64
    o-xylene 29.13
    formic acid 88.12
    diethyl ether 138.72
    m-xylene 29.99
    p-xylene 39.03
    chlorobenzene 60.48
    dimethyl carbonate 79.7
    n-octane 3.18
    formamide 148.27
    cyclopentanone 262.46
    2-pentanone 131.48
    anisole 90.63
    cyclopentyl methyl ether 137.09
    gamma-butyrolactone 286.7
    1-methoxy-2-propanol 245.15
    pyridine 128.65
    3-pentanone 87.3
    furfural 203.88
    n-dodecane 4.48
    diethylene glycol 182.38
    diisopropyl ether 32.22
    tert-amyl alcohol 168.0
    acetylacetone 203.33
    n-hexadecane 4.97
    acetophenone 82.48
    methyl propionate 127.14
    isopentyl acetate 81.47
    trichloroethylene 260.22
    n-nonanol 36.23
    cyclohexanol 85.04
    benzyl alcohol 76.05
    2-ethylhexanol 41.18
    isooctanol 29.45
    dipropyl ether 49.33
    1,2-dichlorobenzene 59.59
    ethyl lactate 61.64
    propylene carbonate 132.45
    n-methylformamide 140.37
    2-pentanol 61.84
    n-pentane 3.02
    1-propoxy-2-propanol 111.92
    1-methoxy-2-propyl acetate 107.28
    2-(2-methoxypropoxy) propanol 106.37
    mesitylene 21.55
    ε-caprolactone 144.64
    p-cymene 22.05
    epichlorohydrin 322.99
    1,1,1-trichloroethane 128.52
    2-aminoethanol 90.53
    morpholine-4-carbaldehyde 250.59
    sulfolane 322.93
    2,2,4-trimethylpentane 4.94
    2-methyltetrahydrofuran 255.77
    n-hexyl acetate 69.2
    isooctane 3.69
    2-(2-butoxyethoxy)ethanol 129.37
    sec-butyl acetate 62.76
    tert-butyl acetate 123.55
    decalin 7.35
    glycerin 117.38
    diglyme 219.05
    acrylic acid 93.16
    isopropyl myristate 36.64
    n-butyric acid 129.06
    acetyl acetate 105.51
    di(2-ethylhexyl) phthalate 37.52
    ethyl propionate 78.96
    nitromethane 402.25
    1,2-diethoxyethane 112.47
    benzonitrile 75.62
    trioctyl phosphate 28.2
    1-bromopropane 79.5
    gamma-valerolactone 288.1
    n-decanol 29.99
    triethyl phosphate 48.71
    4-methyl-2-pentanol 43.75
    propionitrile 96.35
    vinylene carbonate 117.82
    1,1,2-trichlorotrifluoroethane 188.33
    DMS 87.07
    cumene 23.45
    2-octanol 27.6
    2-hexanone 87.56
    octyl acetate 43.94
    limonene 29.29
    1,2-dimethoxyethane 327.23
    ethyl orthosilicate 46.18
    tributyl phosphate 39.51
    diacetone alcohol 162.26
    N,N-dimethylaniline 60.73
    acrylonitrile 118.27
    aniline 67.79
    1,3-propanediol 146.65
    bromobenzene 56.05
    dibromomethane 145.67
    1,1,2,2-tetrachloroethane 218.24
    2-methyl-cyclohexyl acetate 61.31
    tetrabutyl urea 50.22
    diisobutyl methanol 32.33
    2-phenylethanol 68.65
    styrene 34.27
    dioctyl adipate 55.96
    dimethyl sulfate 137.63
    ethyl butyrate 64.36
    methyl lactate 87.79
    butyl lactate 49.18
    diethyl carbonate 56.39
    propanediol butyl ether 79.12
    triethyl orthoformate 56.13
    p-tert-butyltoluene 22.8
    methyl 4-tert-butylbenzoate 75.76
    morpholine 368.63
    tert-butylamine 115.27
    n-dodecanol 25.14
    dimethoxymethane 303.75
    ethylene carbonate 102.0
    cyrene 103.54
    2-ethoxyethyl acetate 81.69
    2-ethylhexyl acetate 60.12
    1,2,4-trichlorobenzene 69.38
    4-methylpyridine 118.37
    dibutyl ether 47.87
    2,6-dimethyl-4-heptanol 32.33
    DEF 124.41
    dimethyl isosorbide 162.93
    tetrachloroethylene 111.88
    eugenol 78.28
    triacetin 85.54
    span 80 73.2
    1,4-butanediol 63.16
    1,1-dichloroethane 153.61
    2-methyl-1-pentanol 72.04
    methyl formate 132.75
    2-methyl-1-butanol 64.38
    n-decane 6.3
    butyronitrile 92.04
    3,7-dimethyl-1-octanol 41.01
    1-chlorooctane 24.61
    1-chlorotetradecane 13.47
    n-nonane 5.3
    undecane 5.2
    tert-butylcyclohexane 7.59
    cyclooctane 2.24
    cyclopentanol 101.51
    tetrahydropyran 241.4
    tert-amyl methyl ether 98.44
    2,5,8-trioxanonane 176.89
    1-hexene 25.96
    2-isopropoxyethanol 132.82
    2,2,2-trifluoroethanol 79.87
    methyl butyrate 96.39

    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