Ferulic acid 4-O-sulfate

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  • Identifiers

    CAS number
    86321-29-1

    Molecular formula
    C10H10O7S

    SMILES
    COC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.8%
    Cooked 22.49%
    Sour 22.44%
    Savory 22.15%
    Roasted 21.97%
    Burnt 20.43%
    Milky 17.62%
    Balsamic 17.1%
    Clean 16.29%
    Meaty 16.29%

     

    Flavor
    Bitter 53.28%
    Odorless 43.38%
    Very mild 24.5%
    Mild 24.36%
    Bland 23.23%
    Nitrile 20.54%
    Faint 20.11%
    Urine 19.76%
    Bread crust 19.37%
    Ethyl benzoate 19.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.04 (neutral)

    Molecular weight
    274.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    442°C

    Flash point

    • 207.34 ˚C est.

  • Synonyms

    • Ferulic Acid 4-O-Sulfate
    • 86321-29-1
    • Ferulic acid 4-sulfate
    • YDV7C77DVB
    • CHEBI:133508
    • 2-Propenoic acid, 3-(3-methoxy-4-(sulfooxy)phenyl)-
    • 3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
    • 3-(3-methoxy-4-(sulfooxy)phenyl)prop-2-enoic acid
    • 2-Propenoic acid, 3-[3-methoxy-4-(sulfooxy)phenyl]-
    • DTXSID601313214
    • RefChem:1085362
    • DTXCID901743036
    • ferulic acid sulfate
    • 3-[3-Methoxy-4-(sulfooxy)phenyl]-2-propenoic Acid
    • (E)-3-(3-methoxy-4-sulfooxyphenyl)prop-2-enoic acid
    • (2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
    • (E)-3-(3-methoxy-4-sulfooxy-phenyl)prop-2-enoic acid
    • 2-Propenoic acid, 3-[3-methoxy-4-(sulfooxy)phenyl]-, (2E)-
    • 3-[3-Methoxy-4-(sulfooxy)phenyl]-2-propenoic Acid Disodium Salt
    • NSC670826
    • Ferulic Acid 4-O-Sulfate Disodium Salt
    • Ferulic acid-4'-sulfate
    • 151481-53-7
    • SCHEMBL4359478
    • CHEMBL2009479
    • C10H10O7S
    • EX-A11190
    • FF23277
    • MS-23890
    • HY-147323
    • CS-0565801
    • 3-(3-Methoxy-4-(sulfooxy)phenyl)acrylic acid
    • F84534
    • (E)-3-(3-Methoxy-4-(sulfooxy)phenyl)acrylic acid
    • 3-(3-methoxy-4-sulfooxy-phenyl)prop-2-enoic acid
    • (E)-3-(3-methoxy-4-sulfooxyphenyl)prop-2-enoicacid
    • Q51617497
    • (2E)-3-[3-Methoxy-4-(sulfooxy)phenyl]-2-propenoic acid
    • 86321-29-1

  • Applications

    Ferulic acid 4-O-sulfate (CAS 86321-29-1) is a water-soluble sulfate derivative of ferulic acid that is typically considered an intermediate and stabilizer in multiple industrial contexts; in practice, it may be used as an antioxidant and formulation stabilizer in cosmetics/personal care, as an antioxidant and processing aid in polymers and plastics to improve oxidative stability, as an additive to coatings and inks to reduce degradation, and as a synthetic intermediate for pharmaceutical compounds or other complex organic molecules; depending on local regulations and formulation limits, it may also be evaluated for other uses requiring enhanced solubility or as a precursor in chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.98
    methanol 33.41
    isopropanol 9.81
    water 1.01
    ethyl acetate 5.35
    n-propanol 10.54
    acetone 53.36
    n-butanol 8.19
    acetonitrile 10.58
    DMF 154.9
    toluene 1.27
    isobutanol 4.36
    1,4-dioxane 17.08
    methyl acetate 11.06
    THF 103.44
    2-butanone 24.19
    n-pentanol 4.6
    sec-butanol 7.2
    n-hexane 0.07
    ethylene glycol 12.18
    NMP 107.32
    cyclohexane 0.19
    DMSO 322.23
    n-butyl acetate 6.31
    n-octanol 2.83
    chloroform 0.84
    n-propyl acetate 5.73
    acetic acid 9.59
    dichloromethane 2.23
    cyclohexanone 22.1
    propylene glycol 7.09
    isopropyl acetate 3.74
    DMAc 141.96
    2-ethoxyethanol 40.69
    isopentanol 5.62
    n-heptane 0.19
    ethyl formate 10.03
    1,2-dichloroethane 4.18
    n-hexanol 4.67
    2-methoxyethanol 90.92
    isobutyl acetate 1.57
    tetrachloromethane 0.16
    n-pentyl acetate 4.22
    transcutol 17.38
    n-heptanol 3.48
    ethylbenzene 0.97
    MIBK 6.02
    2-propoxyethanol 30.28
    tert-butanol 11.78
    MTBE 3.25
    2-butoxyethanol 13.73
    propionic acid 5.76
    o-xylene 1.29
    formic acid 27.52
    diethyl ether 4.93
    m-xylene 0.8
    p-xylene 1.19
    chlorobenzene 1.05
    dimethyl carbonate 8.99
    n-octane 0.14
    formamide 74.31
    cyclopentanone 59.46
    2-pentanone 14.23
    anisole 6.25
    cyclopentyl methyl ether 8.31
    gamma-butyrolactone 48.79
    1-methoxy-2-propanol 42.25
    pyridine 14.51
    3-pentanone 8.92
    furfural 32.12
    n-dodecane 0.18
    diethylene glycol 35.0
    diisopropyl ether 0.78
    tert-amyl alcohol 8.28
    acetylacetone 18.28
    n-hexadecane 0.2
    acetophenone 9.06
    methyl propionate 9.46
    isopentyl acetate 4.89
    trichloroethylene 4.06
    n-nonanol 3.06
    cyclohexanol 4.54
    benzyl alcohol 7.24
    2-ethylhexanol 2.56
    isooctanol 2.34
    dipropyl ether 3.73
    1,2-dichlorobenzene 1.29
    ethyl lactate 6.78
    propylene carbonate 10.67
    n-methylformamide 52.79
    2-pentanol 3.33
    n-pentane 0.09
    1-propoxy-2-propanol 14.89
    1-methoxy-2-propyl acetate 9.32
    2-(2-methoxypropoxy) propanol 15.91
    mesitylene 0.59
    ε-caprolactone 15.19
    p-cymene 1.21
    epichlorohydrin 40.92
    1,1,1-trichloroethane 0.83
    2-aminoethanol 15.11
    morpholine-4-carbaldehyde 56.47
    sulfolane 91.84
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 19.77
    n-hexyl acetate 4.43
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 16.96
    sec-butyl acetate 2.46
    tert-butyl acetate 5.13
    decalin 0.12
    glycerin 20.32
    diglyme 29.16
    acrylic acid 6.5
    isopropyl myristate 2.6
    n-butyric acid 6.13
    acetyl acetate 3.18
    di(2-ethylhexyl) phthalate 4.22
    ethyl propionate 5.7
    nitromethane 37.55
    1,2-diethoxyethane 6.21
    benzonitrile 5.46
    trioctyl phosphate 3.16
    1-bromopropane 1.45
    gamma-valerolactone 54.81
    n-decanol 2.62
    triethyl phosphate 4.4
    4-methyl-2-pentanol 1.65
    propionitrile 7.35
    vinylene carbonate 8.38
    1,1,2-trichlorotrifluoroethane 19.29
    DMS 5.34
    cumene 0.68
    2-octanol 2.03
    2-hexanone 9.04
    octyl acetate 3.81
    limonene 1.44
    1,2-dimethoxyethane 57.46
    ethyl orthosilicate 3.67
    tributyl phosphate 3.16
    diacetone alcohol 16.01
    N,N-dimethylaniline 4.93
    acrylonitrile 12.98
    aniline 4.47
    1,3-propanediol 23.03
    bromobenzene 0.67
    dibromomethane 1.23
    1,1,2,2-tetrachloroethane 3.63
    2-methyl-cyclohexyl acetate 5.38
    tetrabutyl urea 8.36
    diisobutyl methanol 1.48
    2-phenylethanol 7.24
    styrene 1.1
    dioctyl adipate 4.67
    dimethyl sulfate 22.56
    ethyl butyrate 5.65
    methyl lactate 13.28
    butyl lactate 5.25
    diethyl carbonate 4.44
    propanediol butyl ether 8.24
    triethyl orthoformate 4.83
    p-tert-butyltoluene 1.03
    methyl 4-tert-butylbenzoate 10.35
    morpholine 26.07
    tert-butylamine 2.84
    n-dodecanol 2.09
    dimethoxymethane 55.67
    ethylene carbonate 6.69
    cyrene 22.28
    2-ethoxyethyl acetate 6.84
    2-ethylhexyl acetate 3.44
    1,2,4-trichlorobenzene 1.97
    4-methylpyridine 10.93
    dibutyl ether 2.39
    2,6-dimethyl-4-heptanol 1.48
    DEF 20.65
    dimethyl isosorbide 29.15
    tetrachloroethylene 2.18
    eugenol 12.75
    triacetin 5.72
    span 80 8.36
    1,4-butanediol 8.14
    1,1-dichloroethane 1.11
    2-methyl-1-pentanol 3.44
    methyl formate 38.73
    2-methyl-1-butanol 4.89
    n-decane 0.25
    butyronitrile 6.67
    3,7-dimethyl-1-octanol 2.12
    1-chlorooctane 0.93
    1-chlorotetradecane 0.57
    n-nonane 0.2
    undecane 0.21
    tert-butylcyclohexane 0.07
    cyclooctane 0.09
    cyclopentanol 9.11
    tetrahydropyran 8.94
    tert-amyl methyl ether 3.56
    2,5,8-trioxanonane 28.4
    1-hexene 0.49
    2-isopropoxyethanol 15.38
    2,2,2-trifluoroethanol 5.85
    methyl butyrate 8.76

    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