Vanillic acid, isobutyl ester

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  • Identifiers

    CAS number
    7152-88-7

    Molecular formula
    C12H16O4

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 83.81%
    Vanilla 70.65%
    Floral 70.45%
    Balsamic 60.5%
    Powdery 48.91%
    Spicy 48.03%
    Woody 42.45%
    Green 39.95%
    Phenolic 39.25%
    Creamy 37.17%

     

    Flavor
    Sweet 45.13%
    Woody 40.18%
    Bitter 37.34%
    Powdery 32.15%
    Vanilla 29.72%
    Herbal 26.11%
    Spicy 24.82%
    Smoky 24.8%
    Spice 24.43%
    Balsam 22.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.19 (weak base)

    Molecular weight
    224.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    333°C

    Flash point

    • 134.07 ˚C est.

  • Synonyms

    • Vanillic acid, isobutyl ester
    • 7152-88-7
    • DTXSID90221762
    • NSC 16706
    • RefChem:388331
    • DTXCID20144253
    • 2-methylpropyl 4-hydroxy-3-methoxybenzoate
    • SCHEMBL5691342
    • SCHEMBL31351859
    • NSC16706
    • NSC-16706
    • Benzoic acid, 4-hydroxy-3-methoxy-, 2-methylpropyl ester
    • 7152-88-7

  • Applications

    Vanillic acid, isobutyl ester (CAS 7152-88-7) is commonly used as a fragrance ingredient and aroma compound in perfumery and flavor applications, contributing vanilla-like notes with a sweet, resinous character; it also serves as an intermediate in the synthesis of related vanillin-derived aroma chemicals. In cosmetics and personal care, household products, and air fresheners, it may be employed as an odorant or fragrance component; in industrial manufacturing and coatings/inks, it can function as a fragrance additive during formulation; and as a building block for further transformations in aroma chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 917.85
    methanol 1288.4
    isopropanol 564.37
    water 0.63
    ethyl acetate 1035.37
    n-propanol 592.41
    acetone 1073.89
    n-butanol 547.8
    acetonitrile 658.1
    DMF 1529.5
    toluene 118.78
    isobutanol 376.57
    1,4-dioxane 635.27
    methyl acetate 877.82
    THF 1021.77
    2-butanone 745.42
    n-pentanol 275.92
    sec-butanol 478.46
    n-hexane 3.45
    ethylene glycol 178.5
    NMP 663.22
    cyclohexane 7.57
    DMSO 1117.01
    n-butyl acetate 445.15
    n-octanol 80.91
    chloroform 588.72
    n-propyl acetate 377.66
    acetic acid 1182.82
    dichloromethane 702.63
    cyclohexanone 589.22
    propylene glycol 247.12
    isopropyl acetate 458.59
    DMAc 949.08
    2-ethoxyethanol 702.29
    isopentanol 429.48
    n-heptane 3.21
    ethyl formate 465.05
    1,2-dichloroethane 539.46
    n-hexanol 227.83
    2-methoxyethanol 1481.42
    isobutyl acetate 203.65
    tetrachloromethane 35.89
    n-pentyl acetate 154.74
    transcutol 1269.54
    n-heptanol 92.03
    ethylbenzene 65.47
    MIBK 336.44
    2-propoxyethanol 523.58
    tert-butanol 810.09
    MTBE 545.28
    2-butoxyethanol 248.8
    propionic acid 504.37
    o-xylene 82.66
    formic acid 543.47
    diethyl ether 433.06
    m-xylene 91.99
    p-xylene 91.89
    chlorobenzene 180.03
    dimethyl carbonate 268.24
    n-octane 2.41
    formamide 1197.93
    cyclopentanone 796.14
    2-pentanone 658.46
    anisole 236.35
    cyclopentyl methyl ether 368.37
    gamma-butyrolactone 893.41
    1-methoxy-2-propanol 952.19
    pyridine 503.29
    3-pentanone 340.81
    furfural 729.42
    n-dodecane 3.12
    diethylene glycol 492.8
    diisopropyl ether 81.52
    tert-amyl alcohol 655.03
    acetylacetone 720.64
    n-hexadecane 3.55
    acetophenone 258.99
    methyl propionate 664.62
    isopentyl acetate 363.61
    trichloroethylene 1065.86
    n-nonanol 70.32
    cyclohexanol 279.62
    benzyl alcohol 256.74
    2-ethylhexanol 115.62
    isooctanol 78.88
    dipropyl ether 84.07
    1,2-dichlorobenzene 167.38
    ethyl lactate 170.12
    propylene carbonate 479.34
    n-methylformamide 863.06
    2-pentanol 348.09
    n-pentane 4.5
    1-propoxy-2-propanol 309.17
    1-methoxy-2-propyl acetate 400.69
    2-(2-methoxypropoxy) propanol 222.89
    mesitylene 46.38
    ε-caprolactone 542.14
    p-cymene 42.51
    epichlorohydrin 1092.87
    1,1,1-trichloroethane 308.86
    2-aminoethanol 428.47
    morpholine-4-carbaldehyde 751.02
    sulfolane 779.86
    2,2,4-trimethylpentane 8.07
    2-methyltetrahydrofuran 696.35
    n-hexyl acetate 197.85
    isooctane 5.32
    2-(2-butoxyethoxy)ethanol 324.47
    sec-butyl acetate 245.72
    tert-butyl acetate 454.22
    decalin 8.19
    glycerin 358.03
    diglyme 670.27
    acrylic acid 448.64
    isopropyl myristate 65.02
    n-butyric acid 729.54
    acetyl acetate 468.05
    di(2-ethylhexyl) phthalate 76.48
    ethyl propionate 290.29
    nitromethane 2044.08
    1,2-diethoxyethane 306.11
    benzonitrile 248.99
    trioctyl phosphate 54.47
    1-bromopropane 186.06
    gamma-valerolactone 961.58
    n-decanol 51.15
    triethyl phosphate 91.43
    4-methyl-2-pentanol 164.77
    propionitrile 400.83
    vinylene carbonate 419.81
    1,1,2-trichlorotrifluoroethane 692.18
    DMS 218.56
    cumene 47.18
    2-octanol 60.49
    2-hexanone 289.23
    octyl acetate 90.2
    limonene 65.36
    1,2-dimethoxyethane 783.66
    ethyl orthosilicate 86.42
    tributyl phosphate 73.75
    diacetone alcohol 597.35
    N,N-dimethylaniline 135.6
    acrylonitrile 567.58
    aniline 256.01
    1,3-propanediol 696.47
    bromobenzene 157.31
    dibromomethane 359.27
    1,1,2,2-tetrachloroethane 731.54
    2-methyl-cyclohexyl acetate 155.74
    tetrabutyl urea 86.24
    diisobutyl methanol 66.82
    2-phenylethanol 213.63
    styrene 88.38
    dioctyl adipate 115.18
    dimethyl sulfate 345.19
    ethyl butyrate 227.09
    methyl lactate 303.62
    butyl lactate 134.68
    diethyl carbonate 155.54
    propanediol butyl ether 224.13
    triethyl orthoformate 126.76
    p-tert-butyltoluene 44.65
    methyl 4-tert-butylbenzoate 164.14
    morpholine 975.56
    tert-butylamine 296.9
    n-dodecanol 37.25
    dimethoxymethane 872.88
    ethylene carbonate 332.7
    cyrene 224.47
    2-ethoxyethyl acetate 292.65
    2-ethylhexyl acetate 234.53
    1,2,4-trichlorobenzene 222.51
    4-methylpyridine 566.76
    dibutyl ether 81.58
    2,6-dimethyl-4-heptanol 66.82
    DEF 662.5
    dimethyl isosorbide 347.45
    tetrachloroethylene 389.94
    eugenol 173.65
    triacetin 220.82
    span 80 156.25
    1,4-butanediol 196.05
    1,1-dichloroethane 454.98
    2-methyl-1-pentanol 254.2
    methyl formate 668.22
    2-methyl-1-butanol 379.18
    n-decane 4.49
    butyronitrile 405.19
    3,7-dimethyl-1-octanol 92.4
    1-chlorooctane 36.65
    1-chlorotetradecane 14.27
    n-nonane 3.72
    undecane 3.63
    tert-butylcyclohexane 8.29
    cyclooctane 2.64
    cyclopentanol 306.01
    tetrahydropyran 502.14
    tert-amyl methyl ether 347.88
    2,5,8-trioxanonane 387.04
    1-hexene 34.95
    2-isopropoxyethanol 401.11
    2,2,2-trifluoroethanol 350.29
    methyl butyrate 403.96

    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