Methyl isoferulate

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  • Identifiers

    CAS number
    16980-82-8

    Molecular formula
    C11H12O4

    SMILES
    COC1=C(C=C(C=C1)/C=C/C(=O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 63.82%
    Vanilla 59.36%
    Spicy 57.58%
    Balsamic 46.24%
    Fruity 46.14%
    Floral 40.83%
    Phenolic 39.44%
    Powdery 38.64%
    Woody 38.42%
    Clove 37.1%

     

    Flavor
    Fruity 28.46%
    Odorless 26.65%
    Bitter 25.58%
    Sweet 25.55%
    Powdery 24.55%
    Floral 23.72%
    Woody 23.0%
    Faint 21.61%
    Wintergreen 21.22%
    Ethyl benzoate 20.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.95 (neutral)

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    334°C

    Flash point

    • 145.12 ˚C est.

  • Synonyms

    • Methyl isoferulate
    • 16980-82-8
    • 97966-29-5
    • METHYL 3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLATE
    • Cinnamic acid, 3-hydroxy-4-methoxy-, methyl ester
    • 3-hydroxy-4-methoxycinnamic acid methyl ester
    • methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
    • methyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
    • Methyl (E)-3'-hydroxy-4'-methoxycinnamate
    • (2E)-3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic Acid Methyl Ester
    • 3-(3-Hydroxy-4-methoxyphenyl)-2-propenoic acid methyl ester
    • (E)-Methyl 3-(3-hydroxy-4-methoxyphenyl)acrylate
    • CHEMBL16923
    • orb1302894
    • SCHEMBL8320184
    • MFCD07369523
    • 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, methyl ester, (E)-
    • AKOS017417078
    • EBC-617510
    • FM25398
    • MS-9664
    • 3-hydroxy-4-methoxycinnamic methyl ester
    • CS-0119444
    • EN300-193114
    • G31478
    • 10.14272/JTLOUXXZZFFBBW-GQCTYLIASA-N.1
    • 10.14272/JTLOUXXZZFFBBW-GQCTYLIASA-N.2
    • doi:10.14272/JTLOUXXZZFFBBW-GQCTYLIASA-N.1
    • doi:10.14272/JTLOUXXZZFFBBW-GQCTYLIASA-N.2
    • methyl (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate
    • 16980-82-8

  • Applications

    Methyl isoferulate, CAS 16980-82-8, is typically used as an intermediate and building block in the synthesis of hydroxycinnamate derivatives; in practical formulations, it may serve as a precursor for fragrance and flavor compounds, enabling the development of aroma materials; in cosmetics and personal care, it can function as an antioxidant and fragrance ingredient; in coatings and inks, it can act as a stabilizer and UV-absorbing additive for polymer systems; in polymers and plastics, it supports thermal and oxidative stability as an antioxidant stabilizer; in household products, it may contribute fragrance notes and act as a formulation component with stabilizing effects.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 43.52
    methanol 55.5
    isopropanol 34.96
    water 0.11
    ethyl acetate 195.54
    n-propanol 33.77
    acetone 60.5
    n-butanol 27.07
    acetonitrile 62.9
    DMF 69.03
    toluene 20.48
    isobutanol 18.76
    1,4-dioxane 233.74
    methyl acetate 106.06
    THF 246.04
    2-butanone 65.94
    n-pentanol 25.54
    sec-butanol 33.52
    n-hexane 1.51
    ethylene glycol 23.29
    NMP 36.85
    cyclohexane 3.04
    DMSO 198.9
    n-butyl acetate 26.44
    n-octanol 10.76
    chloroform 74.02
    n-propyl acetate 39.31
    acetic acid 78.45
    dichloromethane 93.42
    cyclohexanone 49.33
    propylene glycol 20.88
    isopropyl acetate 45.48
    DMAc 101.06
    2-ethoxyethanol 132.51
    isopentanol 24.72
    n-heptane 2.11
    ethyl formate 42.3
    1,2-dichloroethane 73.21
    n-hexanol 21.83
    2-methoxyethanol 176.72
    isobutyl acetate 18.54
    tetrachloromethane 7.11
    n-pentyl acetate 15.99
    transcutol 166.76
    n-heptanol 12.77
    ethylbenzene 13.45
    MIBK 28.71
    2-propoxyethanol 70.69
    tert-butanol 164.01
    MTBE 61.4
    2-butoxyethanol 35.63
    propionic acid 39.02
    o-xylene 17.02
    formic acid 55.57
    diethyl ether 84.7
    m-xylene 12.26
    p-xylene 15.63
    chlorobenzene 18.71
    dimethyl carbonate 39.56
    n-octane 1.28
    formamide 141.88
    cyclopentanone 68.64
    2-pentanone 48.39
    anisole 51.94
    cyclopentyl methyl ether 48.74
    gamma-butyrolactone 94.7
    1-methoxy-2-propanol 102.99
    pyridine 78.59
    3-pentanone 43.34
    furfural 92.23
    n-dodecane 1.25
    diethylene glycol 80.2
    diisopropyl ether 13.21
    tert-amyl alcohol 79.77
    acetylacetone 71.98
    n-hexadecane 1.42
    acetophenone 40.65
    methyl propionate 86.38
    isopentyl acetate 24.74
    trichloroethylene 106.49
    n-nonanol 11.8
    cyclohexanol 28.23
    benzyl alcohol 38.4
    2-ethylhexanol 14.57
    isooctanol 11.75
    dipropyl ether 23.03
    1,2-dichlorobenzene 21.38
    ethyl lactate 23.46
    propylene carbonate 35.51
    n-methylformamide 54.45
    2-pentanol 20.87
    n-pentane 1.18
    1-propoxy-2-propanol 40.59
    1-methoxy-2-propyl acetate 43.73
    2-(2-methoxypropoxy) propanol 49.18
    mesitylene 8.3
    ε-caprolactone 51.12
    p-cymene 9.06
    epichlorohydrin 155.57
    1,1,1-trichloroethane 40.84
    2-aminoethanol 38.69
    morpholine-4-carbaldehyde 98.03
    sulfolane 88.76
    2,2,4-trimethylpentane 1.67
    2-methyltetrahydrofuran 94.73
    n-hexyl acetate 20.64
    isooctane 1.04
    2-(2-butoxyethoxy)ethanol 60.37
    sec-butyl acetate 26.52
    tert-butyl acetate 50.16
    decalin 2.63
    glycerin 51.75
    diglyme 120.39
    acrylic acid 34.95
    isopropyl myristate 11.63
    n-butyric acid 46.87
    acetyl acetate 56.64
    di(2-ethylhexyl) phthalate 13.31
    ethyl propionate 44.39
    nitromethane 171.0
    1,2-diethoxyethane 57.0
    benzonitrile 27.2
    trioctyl phosphate 8.7
    1-bromopropane 27.33
    gamma-valerolactone 101.15
    n-decanol 9.72
    triethyl phosphate 21.61
    4-methyl-2-pentanol 14.03
    propionitrile 46.37
    vinylene carbonate 37.55
    1,1,2-trichlorotrifluoroethane 91.25
    DMS 31.81
    cumene 9.77
    2-octanol 8.8
    2-hexanone 31.98
    octyl acetate 13.84
    limonene 12.36
    1,2-dimethoxyethane 176.7
    ethyl orthosilicate 20.99
    tributyl phosphate 11.54
    diacetone alcohol 65.4
    N,N-dimethylaniline 30.94
    acrylonitrile 55.28
    aniline 38.98
    1,3-propanediol 62.71
    bromobenzene 16.43
    dibromomethane 51.65
    1,1,2,2-tetrachloroethane 80.54
    2-methyl-cyclohexyl acetate 25.08
    tetrabutyl urea 16.77
    diisobutyl methanol 11.95
    2-phenylethanol 30.16
    styrene 17.06
    dioctyl adipate 19.96
    dimethyl sulfate 53.0
    ethyl butyrate 28.69
    methyl lactate 36.52
    butyl lactate 15.6
    diethyl carbonate 24.14
    propanediol butyl ether 24.43
    triethyl orthoformate 24.42
    p-tert-butyltoluene 9.26
    methyl 4-tert-butylbenzoate 31.68
    morpholine 212.72
    tert-butylamine 48.13
    n-dodecanol 8.11
    dimethoxymethane 128.78
    ethylene carbonate 32.52
    cyrene 45.31
    2-ethoxyethyl acetate 36.14
    2-ethylhexyl acetate 18.49
    1,2,4-trichlorobenzene 26.97
    4-methylpyridine 49.17
    dibutyl ether 16.24
    2,6-dimethyl-4-heptanol 11.95
    DEF 50.77
    dimethyl isosorbide 73.44
    tetrachloroethylene 49.73
    eugenol 35.12
    triacetin 33.25
    span 80 27.12
    1,4-butanediol 23.63
    1,1-dichloroethane 43.5
    2-methyl-1-pentanol 23.76
    methyl formate 48.35
    2-methyl-1-butanol 21.53
    n-decane 1.91
    butyronitrile 30.79
    3,7-dimethyl-1-octanol 13.22
    1-chlorooctane 7.44
    1-chlorotetradecane 3.9
    n-nonane 1.61
    undecane 1.5
    tert-butylcyclohexane 2.29
    cyclooctane 1.35
    cyclopentanol 27.71
    tetrahydropyran 108.76
    tert-amyl methyl ether 44.78
    2,5,8-trioxanonane 96.83
    1-hexene 7.33
    2-isopropoxyethanol 68.04
    2,2,2-trifluoroethanol 37.55
    methyl butyrate 42.82

    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