Vanillin isobutyrate

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  • Identifiers

    CAS number
    20665-85-4

    Molecular formula
    C12H14O4

    SMILES
    CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC

  • Odor profile

    Fruity 83.93%
    Sweet 70.23%
    Caramellic 62.89%
    Vanilla 54.42%
    Creamy 46.35%
    Berry 43.76%
    Powdery 32.85%
    Floral 32.83%
    Strawberry 32.04%
    Tropical 30.87%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 165.00 to 166.00 °C. @ 2.00 mm Hg

    Flash point est.
    128.6 ˚C

    Solubility expt.

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

  • Synonyms

    • Vanillin isobutyrate
    • 20665-85-4
    • 4-Formyl-2-methoxyphenyl isobutyrate
    • Isobutavan
    • Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester
    • 4-Formyl-2-methoxyphenyl 2-methylpropanoate
    • Vanillyl isobutyrate
    • FEMA No. 3754
    • Isobutyric acid, ester with vanillin
    • UNII-C55654RCNR
    • C55654RCNR
    • DTXSID9047201
    • 3-Methoxy-4-isobutyrylbenzaldehyde
    • (4-formyl-2-methoxyphenyl) 2-methylpropanoate
    • 4-Hydroxy-m-anisaldehyde isobutyrate
    • EINECS 243-956-6
    • 4-Isobutyroyloxy-3-methoxybenzaldehyde
    • VANILLIN, ISOBUTYRATE
    • 4-Hydroxy-3-methoxybenzaldehyde isobutyrate
    • 4-Hydroxy-m-anisaldehyde 2-methylpropionate
    • DTXCID7027201
    • VANILLIN ISOBUTYRATE [FHFI]
    • 4-Hydroxy-3-methoxybenzaldehyde 2-methylpropionate
    • MFCD00169858
    • SCHEMBL229580
    • CHEMBL3188782
    • FEMA 3754
    • CHEBI:168997
    • Vanillin isobutyrate, >=98%, FG
    • Tox21_302542
    • AKOS015890935
    • NCGC00256799-01
    • CAS-20665-85-4
    • CS-0206407
    • NS00019708
    • V0124
    • (4-ormyl-2-methoxyphenyl) 2-methylpropanoate
    • 4-Formyl-2-methoxyphenyl 2-methylpropanoate #
    • D92788
    • Isobutyric acid 2-methoxy-4-formylphenyl ester
    • Q27275204

  • Applications

    Vanillin isobutyrate (CAS 20665-85-4) is an esterified vanillin derivative with a sweet creamy vanilla-fruity odour that is widely used as a heat-stable flavour in candies, chocolate, baked goods, beverages, infant formulas and sugar-free products; as a low-volatility fragrance fixative and odour masker in perfumes, lotions and personal-care items; as a pro-fragrance and antioxidant embedded in polymer packaging, coatings and inks to provide slow vanillin release, food preservation and shelf-life extension; as an intermediate for pharmaceuticals, a feed additive, a building block for flexible solvents and nontoxic biobased plasticisers, and it is also being explored for e-cigarette flavouring, controlled-release microcapsules, antimicrobial systems and sensory enhancement in functional foods.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 258.98
    methanol 388.84
    isopropanol 173.54
    water 1.4
    ethyl acetate 818.22
    n-propanol 176.88
    acetone 1020.75
    n-butanol 161.99
    acetonitrile 734.12
    DMF 646.29
    toluene 258.38
    isobutanol 128.47
    1,4-dioxane 626.2
    methyl acetate 929.31
    THF 765.3
    2-butanone 657.51
    n-pentanol 134.45
    sec-butanol 178.31
    n-hexane 6.42
    ethylene glycol 57.26
    NMP 447.28
    cyclohexane 17.74
    DMSO 543.52
    n-butyl acetate 354.24
    n-octanol 66.49
    chloroform 1133.99
    n-propyl acetate 419.99
    acetic acid 692.43
    dichloromethane 1308.06
    cyclohexanone 583.5
    propylene glycol 50.33
    isopropyl acetate 348.89
    DMAc 667.48
    2-ethoxyethanol 368.28
    isopentanol 175.19
    n-heptane 5.68
    ethyl formate 487.99
    1,2-dichloroethane 763.02
    n-hexanol 119.84
    2-methoxyethanol 466.5
    isobutyl acetate 203.11
    tetrachloromethane 91.36
    n-pentyl acetate 146.65
    transcutol 583.34
    n-heptanol 68.31
    ethylbenzene 137.42
    MIBK 238.95
    2-propoxyethanol 240.76
    tert-butanol 336.13
    MTBE 314.0
    2-butoxyethanol 160.93
    propionic acid 306.67
    o-xylene 157.42
    formic acid 280.2
    diethyl ether 284.72
    m-xylene 142.96
    p-xylene 205.17
    chlorobenzene 323.45
    dimethyl carbonate 282.77
    n-octane 5.44
    formamide 668.15
    cyclopentanone 734.12
    2-pentanone 452.71
    anisole 305.15
    cyclopentyl methyl ether 259.8
    gamma-butyrolactone 961.74
    1-methoxy-2-propanol 277.38
    pyridine 688.67
    3-pentanone 326.72
    furfural 778.46
    n-dodecane 6.5
    diethylene glycol 207.13
    diisopropyl ether 68.28
    tert-amyl alcohol 283.59
    acetylacetone 681.66
    n-hexadecane 7.56
    acetophenone 333.5
    methyl propionate 499.22
    isopentyl acetate 277.32
    trichloroethylene 1638.56
    n-nonanol 61.32
    cyclohexanol 177.2
    benzyl alcohol 259.52
    2-ethylhexanol 85.03
    isooctanol 61.75
    dipropyl ether 83.31
    1,2-dichlorobenzene 272.94
    ethyl lactate 134.11
    propylene carbonate 505.61
    n-methylformamide 464.31
    2-pentanol 121.88
    n-pentane 5.61
    1-propoxy-2-propanol 145.97
    1-methoxy-2-propyl acetate 256.11
    2-(2-methoxypropoxy) propanol 156.27
    mesitylene 76.14
    ε-caprolactone 490.19
    p-cymene 61.34
    epichlorohydrin 964.11
    1,1,1-trichloroethane 575.4
    2-aminoethanol 103.47
    morpholine-4-carbaldehyde 538.57
    sulfolane 646.34
    2,2,4-trimethylpentane 9.6
    2-methyltetrahydrofuran 518.19
    n-hexyl acetate 184.38
    isooctane 5.42
    2-(2-butoxyethoxy)ethanol 194.65
    sec-butyl acetate 236.7
    tert-butyl acetate 319.54
    decalin 17.14
    glycerin 96.44
    diglyme 472.34
    acrylic acid 307.36
    isopropyl myristate 72.47
    n-butyric acid 407.89
    acetyl acetate 502.48
    di(2-ethylhexyl) phthalate 74.6
    ethyl propionate 312.0
    nitromethane 1608.14
    1,2-diethoxyethane 226.92
    benzonitrile 322.56
    trioctyl phosphate 52.12
    1-bromopropane 241.07
    gamma-valerolactone 777.02
    n-decanol 47.49
    triethyl phosphate 103.6
    4-methyl-2-pentanol 78.36
    propionitrile 364.31
    vinylene carbonate 504.55
    1,1,2-trichlorotrifluoroethane 510.12
    DMS 239.05
    cumene 80.88
    2-octanol 51.74
    2-hexanone 281.73
    octyl acetate 93.58
    limonene 78.86
    1,2-dimethoxyethane 595.54
    ethyl orthosilicate 92.25
    tributyl phosphate 69.6
    diacetone alcohol 311.39
    N,N-dimethylaniline 170.54
    acrylonitrile 540.62
    aniline 280.72
    1,3-propanediol 202.3
    bromobenzene 337.48
    dibromomethane 656.92
    1,1,2,2-tetrachloroethane 952.92
    2-methyl-cyclohexyl acetate 153.27
    tetrabutyl urea 83.49
    diisobutyl methanol 55.93
    2-phenylethanol 191.22
    styrene 184.19
    dioctyl adipate 112.53
    dimethyl sulfate 318.57
    ethyl butyrate 224.55
    methyl lactate 156.96
    butyl lactate 101.43
    diethyl carbonate 186.0
    propanediol butyl ether 113.82
    triethyl orthoformate 127.28
    p-tert-butyltoluene 57.87
    methyl 4-tert-butylbenzoate 172.45
    morpholine 600.53
    tert-butylamine 145.77
    n-dodecanol 38.3
    dimethoxymethane 487.74
    ethylene carbonate 403.47
    cyrene 190.18
    2-ethoxyethyl acetate 235.94
    2-ethylhexyl acetate 199.69
    1,2,4-trichlorobenzene 334.24
    4-methylpyridine 628.35
    dibutyl ether 88.21
    2,6-dimethyl-4-heptanol 55.93
    DEF 402.27
    dimethyl isosorbide 276.83
    tetrachloroethylene 616.26
    eugenol 165.46
    triacetin 210.39
    span 80 105.08
    1,4-butanediol 82.94
    1,1-dichloroethane 676.27
    2-methyl-1-pentanol 158.39
    methyl formate 546.87
    2-methyl-1-butanol 153.33
    n-decane 9.4
    butyronitrile 310.81
    3,7-dimethyl-1-octanol 74.56
    1-chlorooctane 48.52
    1-chlorotetradecane 23.03
    n-nonane 7.85
    undecane 7.72
    tert-butylcyclohexane 14.69
    cyclooctane 5.53
    cyclopentanol 177.67
    tetrahydropyran 444.05
    tert-amyl methyl ether 215.47
    2,5,8-trioxanonane 281.71
    1-hexene 50.08
    2-isopropoxyethanol 238.45
    2,2,2-trifluoroethanol 292.44
    methyl butyrate 441.42

    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