Pivalic acid, 2-methylpropyl ester

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  • Identifiers

    CAS number
    5129-38-4

    Molecular formula
    C9H18O2

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

  • Odor profile

    Fragrance
    Fruity 89.25%
    Apple 44.56%
    Ethereal 43.8%
    Sweet 41.57%
    Herbal 40.77%
    Tropical 36.69%
    Fresh 36.27%
    Floral 27.34%
    Banana 26.94%
    Pineapple 25.18%

     

    Flavor
    Green 60.0%
    Fruity 59.94%
    Sweet 57.31%
    Tropical 40.05%
    Apple 37.27%
    Herbal 33.25%
    Citrus 30.05%
    Bitter 29.75%
    Pineapple 29.49%
    Banana 29.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.17 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    154°C

    Flash point

    • 45.67 ˚C est.

  • Synonyms

    • Pivalic acid, 2-methylpropyl ester
    • iso-Butyl pivalate
    • ISOBUTYL PIVALATE
    • 5129-38-4
    • isobutyl 2-methylisobutyrate
    • SCHEMBL685935
    • DTXSID60334616
    • Propanoic acid, 2,2-dimethyl, 2-methylpropyl ester

  • Applications

    Isobutyl pivalate (Pivalic acid, 2-methylpropyl ester; CAS 5129-38-4) is used as a fragrance ingredient and fixative in perfumery and cosmetics; as a solvent and processing aid in coatings, inks, and cleaning formulations; as a plasticizer and processing aid for certain polymers and adhesives; and as an intermediate in organic synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 700.07
    methanol 715.42
    isopropanol 608.1
    water 3.63
    ethyl acetate 390.51
    n-propanol 615.48
    acetone 440.72
    n-butanol 696.12
    acetonitrile 473.72
    DMF 523.36
    toluene 431.43
    isobutanol 534.06
    1,4-dioxane 686.54
    methyl acetate 381.88
    THF 941.59
    2-butanone 534.63
    n-pentanol 547.49
    sec-butanol 721.28
    n-hexane 292.21
    ethylene glycol 122.09
    NMP 619.69
    cyclohexane 318.89
    DMSO 318.99
    n-butyl acetate 690.07
    n-octanol 571.93
    chloroform 1989.93
    n-propyl acetate 405.62
    acetic acid 549.58
    dichloromethane 1284.62
    cyclohexanone 781.6
    propylene glycol 234.17
    isopropyl acetate 303.86
    DMAc 560.93
    2-ethoxyethanol 465.09
    isopentanol 623.56
    n-heptane 261.72
    ethyl formate 403.08
    1,2-dichloroethane 570.98
    n-hexanol 795.74
    2-methoxyethanol 620.06
    isobutyl acetate 314.49
    tetrachloromethane 411.27
    n-pentyl acetate 447.56
    transcutol 920.83
    n-heptanol 518.39
    ethylbenzene 434.63
    MIBK 343.9
    2-propoxyethanol 681.45
    tert-butanol 711.36
    MTBE 623.5
    2-butoxyethanol 571.2
    propionic acid 408.73
    o-xylene 360.4
    formic acid 219.38
    diethyl ether 432.68
    m-xylene 345.75
    p-xylene 589.29
    chlorobenzene 515.4
    dimethyl carbonate 128.15
    n-octane 138.37
    formamide 243.19
    cyclopentanone 695.07
    2-pentanone 456.01
    anisole 539.41
    cyclopentyl methyl ether 499.55
    gamma-butyrolactone 648.0
    1-methoxy-2-propanol 508.15
    pyridine 664.06
    3-pentanone 317.55
    furfural 772.66
    n-dodecane 108.66
    diethylene glycol 381.36
    diisopropyl ether 213.96
    tert-amyl alcohol 790.85
    acetylacetone 369.85
    n-hexadecane 115.01
    acetophenone 509.64
    methyl propionate 296.85
    isopentyl acetate 692.02
    trichloroethylene 1185.43
    n-nonanol 483.45
    cyclohexanol 603.48
    benzyl alcohol 459.89
    2-ethylhexanol 643.28
    isooctanol 419.83
    dipropyl ether 446.62
    1,2-dichlorobenzene 482.63
    ethyl lactate 239.52
    propylene carbonate 551.69
    n-methylformamide 334.95
    2-pentanol 536.9
    n-pentane 217.99
    1-propoxy-2-propanol 630.24
    1-methoxy-2-propyl acetate 429.8
    2-(2-methoxypropoxy) propanol 484.57
    mesitylene 256.97
    ε-caprolactone 714.15
    p-cymene 377.42
    epichlorohydrin 769.27
    1,1,1-trichloroethane 838.57
    2-aminoethanol 302.69
    morpholine-4-carbaldehyde 680.5
    sulfolane 605.15
    2,2,4-trimethylpentane 153.04
    2-methyltetrahydrofuran 866.09
    n-hexyl acetate 700.94
    isooctane 117.89
    2-(2-butoxyethoxy)ethanol 586.12
    sec-butyl acetate 331.15
    tert-butyl acetate 362.87
    decalin 217.3
    glycerin 246.57
    diglyme 840.12
    acrylic acid 339.7
    isopropyl myristate 305.2
    n-butyric acid 636.71
    acetyl acetate 256.21
    di(2-ethylhexyl) phthalate 303.68
    ethyl propionate 338.83
    nitromethane 527.92
    1,2-diethoxyethane 461.52
    benzonitrile 635.02
    trioctyl phosphate 250.7
    1-bromopropane 638.38
    gamma-valerolactone 836.34
    n-decanol 363.11
    triethyl phosphate 244.42
    4-methyl-2-pentanol 352.81
    propionitrile 494.78
    vinylene carbonate 528.33
    1,1,2-trichlorotrifluoroethane 645.89
    DMS 282.4
    cumene 350.38
    2-octanol 435.79
    2-hexanone 507.54
    octyl acetate 411.26
    limonene 486.26
    1,2-dimethoxyethane 805.39
    ethyl orthosilicate 264.84
    tributyl phosphate 266.96
    diacetone alcohol 434.55
    N,N-dimethylaniline 452.79
    acrylonitrile 483.9
    aniline 391.28
    1,3-propanediol 446.33
    bromobenzene 565.88
    dibromomethane 1021.72
    1,1,2,2-tetrachloroethane 1147.01
    2-methyl-cyclohexyl acetate 495.95
    tetrabutyl urea 319.55
    diisobutyl methanol 354.99
    2-phenylethanol 521.96
    styrene 427.65
    dioctyl adipate 405.77
    dimethyl sulfate 161.4
    ethyl butyrate 468.38
    methyl lactate 207.12
    butyl lactate 411.29
    diethyl carbonate 338.76
    propanediol butyl ether 558.65
    triethyl orthoformate 364.17
    p-tert-butyltoluene 377.67
    methyl 4-tert-butylbenzoate 492.6
    morpholine 827.09
    tert-butylamine 630.52
    n-dodecanol 289.04
    dimethoxymethane 342.11
    ethylene carbonate 417.34
    cyrene 412.57
    2-ethoxyethyl acetate 379.0
    2-ethylhexyl acetate 595.37
    1,2,4-trichlorobenzene 561.6
    4-methylpyridine 787.49
    dibutyl ether 482.27
    2,6-dimethyl-4-heptanol 354.99
    DEF 473.17
    dimethyl isosorbide 689.08
    tetrachloroethylene 730.36
    eugenol 496.15
    triacetin 414.64
    span 80 559.64
    1,4-butanediol 239.94
    1,1-dichloroethane 780.63
    2-methyl-1-pentanol 569.41
    methyl formate 264.29
    2-methyl-1-butanol 618.85
    n-decane 167.56
    butyronitrile 667.71
    3,7-dimethyl-1-octanol 537.97
    1-chlorooctane 402.89
    1-chlorotetradecane 189.05
    n-nonane 174.4
    undecane 127.27
    tert-butylcyclohexane 227.43
    cyclooctane 141.88
    cyclopentanol 562.09
    tetrahydropyran 806.22
    tert-amyl methyl ether 544.5
    2,5,8-trioxanonane 585.81
    1-hexene 556.62
    2-isopropoxyethanol 377.25
    2,2,2-trifluoroethanol 185.94
    methyl butyrate 515.89

    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