Hydroxy-2,2,4-trimethylpentyl isobutyrate

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  • Identifiers

    CAS number
    93951-35-0

    Molecular formula
    C12H24O3

    SMILES
    CC(C)C(=O)OCC(C)(C)CC(C)CO

    Safety labels

  • Odor profile

    Fragrance
    Fruity 62.33%
    Floral 39.23%
    Sweet 37.93%
    Oily 35.07%
    Herbal 29.05%
    Fermented 28.7%
    Woody 28.5%
    Tropical 28.1%
    Fatty 27.47%
    Ethereal 27.1%

     

    Flavor
    Fruity 65.06%
    Green 60.53%
    Sweet 50.41%
    Tropical 43.93%
    Apple 34.93%
    Berry 32.02%
    Herbal 31.04%
    Pineapple 30.04%
    Floral 28.39%
    Banana 26.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.71 (weak base)

    Molecular weight
    216.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    259°C

    Flash point

    • 115.52 ˚C est.

  • Synonyms

    • EINECS 300-653-4
    • Hydroxy-2,2,4-trimethylpentyl isobutyrate
    • 93951-35-0
    • SCHEMBL3958589
    • DTXSID00916915
    • YXLAWAJYNCCDTE-UHFFFAOYSA-N
    • 5-Hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
    • 93951-35-0

  • Applications

    Hydroxy-2,2,4-trimethylpentyl isobutyrate (CAS 93951-35-0) is used primarily as an aroma chemical and may function as an odorant, a fragrance carrier, and a solubilizer in fragrance and cosmetic formulations; in perfumery and cosmetics/personal care it is typically considered as an aroma ingredient and a solvent or carrier for fragrance compounds; in household products and cleaning formulations it can appear as a fragrance component and solvent to dissolve odor-active substances; in coatings, inks, and polymer formulations it may serve as a processing solvent or fragrance carrier within formulations; and in industrial manufacturing it is often evaluated as an intermediate for fragrance synthesis or related aroma ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1117.27
    methanol 1534.95
    isopropanol 686.38
    water 6.62
    ethyl acetate 233.03
    n-propanol 676.02
    acetone 282.49
    n-butanol 660.95
    acetonitrile 196.87
    DMF 428.56
    toluene 127.93
    isobutanol 485.33
    1,4-dioxane 601.15
    methyl acetate 215.05
    THF 698.28
    2-butanone 261.7
    n-pentanol 489.41
    sec-butanol 558.0
    n-hexane 45.56
    ethylene glycol 236.16
    NMP 351.12
    cyclohexane 52.77
    DMSO 356.79
    n-butyl acetate 395.04
    n-octanol 262.89
    chloroform 731.67
    n-propyl acetate 223.54
    acetic acid 729.22
    dichloromethane 488.05
    cyclohexanone 387.58
    propylene glycol 375.13
    isopropyl acetate 212.12
    DMAc 379.71
    2-ethoxyethanol 610.46
    isopentanol 557.04
    n-heptane 37.64
    ethyl formate 281.89
    1,2-dichloroethane 273.02
    n-hexanol 575.88
    2-methoxyethanol 868.23
    isobutyl acetate 211.79
    tetrachloromethane 114.9
    n-pentyl acetate 223.08
    transcutol 1025.1
    n-heptanol 298.15
    ethylbenzene 118.44
    MIBK 224.36
    2-propoxyethanol 678.16
    tert-butanol 827.53
    MTBE 470.17
    2-butoxyethanol 462.21
    propionic acid 338.05
    o-xylene 116.83
    formic acid 428.98
    diethyl ether 274.99
    m-xylene 126.69
    p-xylene 167.59
    chlorobenzene 166.61
    dimethyl carbonate 74.04
    n-octane 20.11
    formamide 306.01
    cyclopentanone 346.89
    2-pentanone 249.98
    anisole 233.05
    cyclopentyl methyl ether 283.92
    gamma-butyrolactone 373.1
    1-methoxy-2-propanol 556.25
    pyridine 282.93
    3-pentanone 138.88
    furfural 427.4
    n-dodecane 16.35
    diethylene glycol 510.21
    diisopropyl ether 112.69
    tert-amyl alcohol 673.84
    acetylacetone 246.21
    n-hexadecane 17.76
    acetophenone 219.54
    methyl propionate 152.55
    isopentyl acetate 418.02
    trichloroethylene 541.1
    n-nonanol 218.85
    cyclohexanol 375.22
    benzyl alcohol 247.01
    2-ethylhexanol 324.63
    isooctanol 232.3
    dipropyl ether 203.94
    1,2-dichlorobenzene 179.1
    ethyl lactate 161.91
    propylene carbonate 309.01
    n-methylformamide 300.38
    2-pentanol 391.09
    n-pentane 39.58
    1-propoxy-2-propanol 512.73
    1-methoxy-2-propyl acetate 335.4
    2-(2-methoxypropoxy) propanol 348.21
    mesitylene 92.53
    ε-caprolactone 393.26
    p-cymene 111.61
    epichlorohydrin 483.89
    1,1,1-trichloroethane 288.87
    2-aminoethanol 509.67
    morpholine-4-carbaldehyde 521.16
    sulfolane 387.38
    2,2,4-trimethylpentane 39.46
    2-methyltetrahydrofuran 485.77
    n-hexyl acetate 315.77
    isooctane 33.2
    2-(2-butoxyethoxy)ethanol 496.91
    sec-butyl acetate 195.73
    tert-butyl acetate 279.11
    decalin 41.07
    glycerin 390.98
    diglyme 712.75
    acrylic acid 272.71
    isopropyl myristate 123.01
    n-butyric acid 502.11
    acetyl acetate 168.64
    di(2-ethylhexyl) phthalate 161.13
    ethyl propionate 168.46
    nitromethane 446.39
    1,2-diethoxyethane 316.66
    benzonitrile 236.27
    trioctyl phosphate 123.49
    1-bromopropane 215.83
    gamma-valerolactone 595.02
    n-decanol 158.73
    triethyl phosphate 113.57
    4-methyl-2-pentanol 273.64
    propionitrile 219.93
    vinylene carbonate 284.68
    1,1,2-trichlorotrifluoroethane 462.71
    DMS 152.34
    cumene 106.39
    2-octanol 194.17
    2-hexanone 247.44
    octyl acetate 169.11
    limonene 153.73
    1,2-dimethoxyethane 679.26
    ethyl orthosilicate 130.55
    tributyl phosphate 129.13
    diacetone alcohol 369.25
    N,N-dimethylaniline 178.01
    acrylonitrile 211.22
    aniline 185.42
    1,3-propanediol 703.93
    bromobenzene 154.7
    dibromomethane 345.83
    1,1,2,2-tetrachloroethane 514.83
    2-methyl-cyclohexyl acetate 248.57
    tetrabutyl urea 150.12
    diisobutyl methanol 174.42
    2-phenylethanol 287.66
    styrene 124.16
    dioctyl adipate 182.7
    dimethyl sulfate 104.58
    ethyl butyrate 242.47
    methyl lactate 149.54
    butyl lactate 236.04
    diethyl carbonate 156.7
    propanediol butyl ether 443.25
    triethyl orthoformate 193.5
    p-tert-butyltoluene 114.77
    methyl 4-tert-butylbenzoate 245.95
    morpholine 724.14
    tert-butylamine 530.16
    n-dodecanol 118.77
    dimethoxymethane 298.5
    ethylene carbonate 247.35
    cyrene 284.01
    2-ethoxyethyl acetate 265.17
    2-ethylhexyl acetate 317.17
    1,2,4-trichlorobenzene 216.65
    4-methylpyridine 319.57
    dibutyl ether 168.55
    2,6-dimethyl-4-heptanol 174.42
    DEF 257.58
    dimethyl isosorbide 448.79
    tetrachloroethylene 339.91
    eugenol 264.88
    triacetin 241.19
    span 80 341.18
    1,4-butanediol 348.64
    1,1-dichloroethane 317.98
    2-methyl-1-pentanol 441.96
    methyl formate 221.6
    2-methyl-1-butanol 452.57
    n-decane 28.03
    butyronitrile 315.75
    3,7-dimethyl-1-octanol 250.1
    1-chlorooctane 114.97
    1-chlorotetradecane 44.6
    n-nonane 27.04
    undecane 20.31
    tert-butylcyclohexane 49.03
    cyclooctane 20.42
    cyclopentanol 359.1
    tetrahydropyran 495.06
    tert-amyl methyl ether 317.86
    2,5,8-trioxanonane 479.68
    1-hexene 151.65
    2-isopropoxyethanol 420.32
    2,2,2-trifluoroethanol 202.96
    methyl butyrate 256.24

    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