Isobutyl Stearate

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  • Identifiers

    CAS number
    646-13-9

    Molecular formula
    C22H44O2

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OCC(C)C

  • Odor profile

    Fragrance
    Waxy 76.02%
    Fatty 70.31%
    Oily 58.97%
    Odorless 33.6%
    Creamy 30.22%
    Sweet 25.6%
    Dairy 22.8%
    Milky 20.35%
    Soapy 19.59%
    Buttery 19.29%

     

    Flavor
    Waxy 60.67%
    Oily 50.58%
    Fatty 47.2%
    Mild 43.41%
    Soapy 34.74%
    Fat 33.36%
    Coconut 31.9%
    Bland 31.26%
    Faint 29.43%
    Creamy 28.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.9

    pKa est.
    7.8 (neutral)

    Molecular weight
    340.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 28.9 °C

    Boiling point

    • 223 °C @ 15 mm Hg

    Flash point

    • 172.71 ˚C est.

    Solubility expt.

    • Very sol in ether

  • Synonyms

    • ISOBUTYL STEARATE
    • 646-13-9
    • 2-Methylpropyl octadecanoate
    • Octadecanoic acid, 2-methylpropyl ester
    • Stearic acid, isobutyl ester
    • isobutyl octadecanoate
    • HSDB 2177
    • UNII-V8DPR6HNX3
    • V8DPR6HNX3
    • Stearic acid isobutyl ester
    • Uniflex IBYS
    • Kessco IBS
    • EINECS 211-466-1
    • BRN 1792857
    • Kemester 5415
    • Emerest 2324
    • Stearic acid, 2-methylpropyl ester
    • Estol 1476
    • Octadecanoic acid 2-methylpropyl ester
    • ISOBUTYL STEARATE [MI]
    • DTXSID9027285
    • ISOBUTYL STEARATE [HSDB]
    • 3-02-00-01017 (Beilstein Handbook Reference)
    • ISOBUTYL stearic acid
    • 2Methylpropyl octadecanoate
    • SCHEMBL33706
    • Isobutyl stearate, AldrichCPR
    • DTXCID507285
    • ISOBUTYL STEARATE [INCI]
    • Stearic acid, 2methylpropyl ester
    • STL417837
    • AKOS015901564
    • Octadecanoic acid, 2methylpropyl ester
    • NS00013770
    • Q27291666
    • 211-466-1

  • Applications

    Isobutyl Stearate (CAS 646-13-9) is an aliphatic fatty ester primarily used as an emollient in cosmetics and personal care, improving slip and moisturization on the skin; it may serve as a solvent or carrier for fragrances in perfumery and fragrance formulations; it may function as a plasticizer and slip agent in coatings, inks, and polymer systems to aid processability and flexibility; it can act as a lubricant or processing aid in industrial formulations; and it may be used as a solvent or fragrance carrier in some household cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 81.57
    methanol 70.97
    isopropanol 142.04
    water 0.06
    ethyl acetate 966.3
    n-propanol 143.9
    acetone 530.64
    n-butanol 209.41
    acetonitrile 214.49
    DMF 608.74
    toluene 392.11
    isobutanol 185.4
    1,4-dioxane 759.61
    methyl acetate 507.16
    THF 1714.73
    2-butanone 762.16
    n-pentanol 163.99
    sec-butanol 233.15
    n-hexane 130.06
    ethylene glycol 5.36
    NMP 1368.68
    cyclohexane 635.08
    DMSO 561.83
    n-butyl acetate 1151.64
    n-octanol 278.46
    chloroform 2234.65
    n-propyl acetate 1200.12
    acetic acid 188.55
    dichloromethane 2299.59
    cyclohexanone 2367.8
    propylene glycol 21.25
    isopropyl acetate 1012.34
    DMAc 1163.68
    2-ethoxyethanol 293.92
    isopentanol 328.99
    n-heptane 140.48
    ethyl formate 352.65
    1,2-dichloroethane 1551.17
    n-hexanol 176.36
    2-methoxyethanol 267.41
    isobutyl acetate 822.67
    tetrachloromethane 591.68
    n-pentyl acetate 1579.23
    transcutol 1622.79
    n-heptanol 229.83
    ethylbenzene 299.12
    MIBK 939.08
    2-propoxyethanol 343.84
    tert-butanol 316.58
    MTBE 744.64
    2-butoxyethanol 517.53
    propionic acid 226.16
    o-xylene 380.25
    formic acid 24.39
    diethyl ether 555.05
    m-xylene 321.09
    p-xylene 510.27
    chlorobenzene 742.32
    dimethyl carbonate 166.28
    n-octane 75.49
    formamide 60.42
    cyclopentanone 1893.24
    2-pentanone 939.54
    anisole 565.13
    cyclopentyl methyl ether 1195.2
    gamma-butyrolactone 1632.34
    1-methoxy-2-propanol 359.55
    pyridine 893.96
    3-pentanone 739.51
    furfural 1003.52
    n-dodecane 37.15
    diethylene glycol 100.55
    diisopropyl ether 366.09
    tert-amyl alcohol 413.99
    acetylacetone 1098.35
    n-hexadecane 48.07
    acetophenone 744.37
    methyl propionate 575.03
    isopentyl acetate 1198.73
    trichloroethylene 2531.43
    n-nonanol 282.15
    cyclohexanol 612.76
    benzyl alcohol 276.77
    2-ethylhexanol 287.75
    isooctanol 280.97
    dipropyl ether 688.54
    1,2-dichlorobenzene 935.58
    ethyl lactate 292.3
    propylene carbonate 1024.94
    n-methylformamide 192.76
    2-pentanol 239.33
    n-pentane 79.9
    1-propoxy-2-propanol 474.72
    1-methoxy-2-propyl acetate 866.96
    2-(2-methoxypropoxy) propanol 429.43
    mesitylene 278.19
    ε-caprolactone 1885.37
    p-cymene 279.12
    epichlorohydrin 1684.77
    1,1,1-trichloroethane 2108.12
    2-aminoethanol 28.08
    morpholine-4-carbaldehyde 1034.25
    sulfolane 2098.12
    2,2,4-trimethylpentane 96.51
    2-methyltetrahydrofuran 1589.1
    n-hexyl acetate 1387.54
    isooctane 57.67
    2-(2-butoxyethoxy)ethanol 598.56
    sec-butyl acetate 988.67
    tert-butyl acetate 1289.74
    decalin 208.33
    glycerin 35.49
    diglyme 1580.68
    acrylic acid 135.31
    isopropyl myristate 443.46
    n-butyric acid 700.03
    acetyl acetate 625.52
    di(2-ethylhexyl) phthalate 274.19
    ethyl propionate 960.98
    nitromethane 544.49
    1,2-diethoxyethane 1110.53
    benzonitrile 503.48
    trioctyl phosphate 230.55
    1-bromopropane 984.08
    gamma-valerolactone 2145.72
    n-decanol 174.1
    triethyl phosphate 478.55
    4-methyl-2-pentanol 215.71
    propionitrile 295.55
    vinylene carbonate 739.88
    1,1,2-trichlorotrifluoroethane 853.81
    DMS 571.93
    cumene 232.25
    2-octanol 271.21
    2-hexanone 920.14
    octyl acetate 520.8
    limonene 546.3
    1,2-dimethoxyethane 1142.67
    ethyl orthosilicate 488.3
    tributyl phosphate 322.89
    diacetone alcohol 790.62
    N,N-dimethylaniline 406.53
    acrylonitrile 269.87
    aniline 310.29
    1,3-propanediol 83.47
    bromobenzene 934.26
    dibromomethane 1511.53
    1,1,2,2-tetrachloroethane 2454.84
    2-methyl-cyclohexyl acetate 842.37
    tetrabutyl urea 470.64
    diisobutyl methanol 259.09
    2-phenylethanol 276.21
    styrene 357.16
    dioctyl adipate 626.65
    dimethyl sulfate 365.93
    ethyl butyrate 1152.59
    methyl lactate 175.67
    butyl lactate 695.38
    diethyl carbonate 572.02
    propanediol butyl ether 352.29
    triethyl orthoformate 838.68
    p-tert-butyltoluene 252.48
    methyl 4-tert-butylbenzoate 791.97
    morpholine 971.03
    tert-butylamine 238.4
    n-dodecanol 122.62
    dimethoxymethane 433.35
    ethylene carbonate 748.83
    cyrene 441.16
    2-ethoxyethyl acetate 1234.03
    2-ethylhexyl acetate 1067.22
    1,2,4-trichlorobenzene 1044.78
    4-methylpyridine 1047.36
    dibutyl ether 955.18
    2,6-dimethyl-4-heptanol 259.09
    DEF 1158.5
    dimethyl isosorbide 1030.91
    tetrachloroethylene 1518.17
    eugenol 516.92
    triacetin 1082.16
    span 80 467.47
    1,4-butanediol 40.35
    1,1-dichloroethane 1454.23
    2-methyl-1-pentanol 255.84
    methyl formate 150.78
    2-methyl-1-butanol 274.63
    n-decane 98.15
    butyronitrile 457.04
    3,7-dimethyl-1-octanol 339.17
    1-chlorooctane 443.37
    1-chlorotetradecane 126.12
    n-nonane 99.01
    undecane 55.42
    tert-butylcyclohexane 144.78
    cyclooctane 165.39
    cyclopentanol 502.8
    tetrahydropyran 1446.76
    tert-amyl methyl ether 706.25
    2,5,8-trioxanonane 781.71
    1-hexene 296.56
    2-isopropoxyethanol 317.84
    2,2,2-trifluoroethanol 103.6
    methyl butyrate 1387.57

    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