tert-Butylacetic acid

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  • Identifiers

    CAS number
    1070-83-3

    Molecular formula
    C6H12O2

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

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Cheesy 63.11%
    Sour 58.97%
    Fruity 56.35%
    Sweaty 43.07%
    Fatty 38.5%
    Dairy 33.31%
    Pungent 33.3%
    Fermented 29.33%
    Sharp 29.07%
    Animal 26.05%

     

    Flavor
    Green 57.07%
    Fruity 41.23%
    Pungent 33.56%
    Sharp 32.74%
    Sweet 30.76%
    Tropical 30.12%
    Cheese 29.13%
    Sour 27.26%
    Sweaty 25.97%
    Rancid 24.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.73 (neutral)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 75.98 ˚C est.

  • Synonyms

    • 3,3-DIMETHYLBUTYRIC ACID
    • 1070-83-3
    • 3,3-Dimethylbutanoic acid
    • tert-Butylacetic acid
    • t-Butylacetic acid
    • Butanoic acid, 3,3-dimethyl-
    • 3,3-dimethyl-butanoic acid
    • Butyric acid, 3,3-dimethyl-
    • 3,3-Dimethyl-n-butyric acid
    • Q80K0TZQ55
    • CHEBI:38647
    • NSC 4537
    • NSC-4537
    • EINECS 213-982-2
    • 3,3-dimethyl-butyric acid
    • AI3-19252
    • DTXSID0061450
    • DES-AMINO T-BUTYL GLYCINE
    • TERT-BUTYLACETIC ACID [MI]
    • BUTYRIC ACID, .BETA.,.BETA.-DIMETHYL-
    • 3,3-DIMETHYLBUTYRICACID
    • MFCD00002715
    • UNII-Q80K0TZQ55
    • tert-Butyric acid
    • tertbutylacetic acid
    • 3,3dimethylbutyric acid
    • 3,3Dimethylbutanoic acid
    • Butyric acid,3-dimethyl-
    • Butanoic acid,3-dimethyl-
    • (CH3)3CCH2COOH
    • Butyric acid, 3,3dimethyl
    • 3,3-dimethyl butanoic acid
    • Butanoic acid, 3,3dimethyl
    • SCHEMBL71379
    • CHEMBL1232385
    • DTXCID4033051
    • NSC4537
    • 3,3-Dimethylbutyric acid, 98%
    • BCP21764
    • Butyric acid, 3,3dimethyl (8CI)
    • STR03445
    • Butyric acid, 3,3-dimethyl-(8CI)
    • LMFA01020079
    • STL168054
    • AKOS000119558
    • CS-W013611
    • t-Butylacetic acid;tert-Butylacetic acid
    • BUTYRIC ACID, BETA,BETA-DIMETHYL-
    • DB-040729
    • B0826
    • NS00020138
    • EN300-20499
    • D78179
    • Q27117927
    • F2191-0081
    • Z104478420
    • 213-982-2

  • Applications

    tert-Butylacetic acid (CAS 1070-83-3) is a versatile building block in organic synthesis and is commonly used as an intermediate to prepare amide and ester derivatives for pharmaceutical and agrochemical development. It also serves as a precursor in fragrance and flavor chemistry, where the bulky tert-butyl–containing acyl fragment is incorporated into aroma compounds and cosmetic ingredients. In industrial manufacturing, TBAC is used for route development and to furnish functional intermediates for specialty polymers, coatings, and inks. Additionally, it is used in research and process optimization to explore new synthetic routes and to introduce tert-butyl-containing fragments into target molecules, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 191.46
    methanol 365.52
    isopropanol 122.07
    water 38.03
    ethyl acetate 71.67
    n-propanol 145.0
    acetone 88.4
    n-butanol 112.03
    acetonitrile 62.91
    DMF 114.11
    toluene 14.36
    isobutanol 85.1
    1,4-dioxane 106.72
    methyl acetate 76.38
    THF 224.38
    2-butanone 71.76
    n-pentanol 54.52
    sec-butanol 107.28
    n-hexane 18.36
    ethylene glycol 139.5
    NMP 231.36
    cyclohexane 11.99
    DMSO 91.03
    n-butyl acetate 78.87
    n-octanol 91.56
    chloroform 90.39
    n-propyl acetate 49.48
    acetic acid 362.95
    dichloromethane 53.11
    cyclohexanone 96.1
    propylene glycol 186.87
    isopropyl acetate 48.82
    DMAc 111.41
    2-ethoxyethanol 94.39
    isopentanol 63.83
    n-heptane 21.51
    ethyl formate 66.72
    1,2-dichloroethane 37.45
    n-hexanol 173.41
    2-methoxyethanol 207.91
    isobutyl acetate 34.52
    tetrachloromethane 21.65
    n-pentyl acetate 51.36
    transcutol 245.35
    n-heptanol 83.57
    ethylbenzene 13.98
    MIBK 45.94
    2-propoxyethanol 238.72
    tert-butanol 150.22
    MTBE 55.32
    2-butoxyethanol 111.39
    propionic acid 190.49
    o-xylene 17.18
    formic acid 216.33
    diethyl ether 48.46
    m-xylene 19.84
    p-xylene 17.22
    chlorobenzene 24.04
    dimethyl carbonate 38.74
    n-octane 8.39
    formamide 104.87
    cyclopentanone 134.78
    2-pentanone 60.95
    anisole 36.96
    cyclopentyl methyl ether 89.37
    gamma-butyrolactone 209.74
    1-methoxy-2-propanol 171.93
    pyridine 49.82
    3-pentanone 46.45
    furfural 143.32
    n-dodecane 8.07
    diethylene glycol 189.37
    diisopropyl ether 21.25
    tert-amyl alcohol 122.64
    acetylacetone 71.74
    n-hexadecane 8.2
    acetophenone 43.2
    methyl propionate 72.09
    isopentyl acetate 68.11
    trichloroethylene 77.24
    n-nonanol 79.69
    cyclohexanol 88.48
    benzyl alcohol 38.02
    2-ethylhexanol 85.51
    isooctanol 60.55
    dipropyl ether 64.28
    1,2-dichlorobenzene 31.33
    ethyl lactate 63.21
    propylene carbonate 139.41
    n-methylformamide 116.6
    2-pentanol 73.8
    n-pentane 17.22
    1-propoxy-2-propanol 175.17
    1-methoxy-2-propyl acetate 102.29
    2-(2-methoxypropoxy) propanol 126.62
    mesitylene 16.74
    ε-caprolactone 121.46
    p-cymene 27.87
    epichlorohydrin 118.17
    1,1,1-trichloroethane 45.59
    2-aminoethanol 194.28
    morpholine-4-carbaldehyde 169.23
    sulfolane 235.55
    2,2,4-trimethylpentane 11.68
    2-methyltetrahydrofuran 128.6
    n-hexyl acetate 102.93
    isooctane 10.39
    2-(2-butoxyethoxy)ethanol 161.81
    sec-butyl acetate 34.89
    tert-butyl acetate 73.85
    decalin 9.52
    glycerin 220.95
    diglyme 157.25
    acrylic acid 178.35
    isopropyl myristate 47.59
    n-butyric acid 160.78
    acetyl acetate 54.48
    di(2-ethylhexyl) phthalate 55.77
    ethyl propionate 55.72
    nitromethane 200.03
    1,2-diethoxyethane 50.6
    benzonitrile 36.2
    trioctyl phosphate 49.44
    1-bromopropane 28.98
    gamma-valerolactone 181.84
    n-decanol 62.33
    triethyl phosphate 41.39
    4-methyl-2-pentanol 49.68
    propionitrile 54.58
    vinylene carbonate 99.57
    1,1,2-trichlorotrifluoroethane 151.66
    DMS 67.19
    cumene 16.44
    2-octanol 55.38
    2-hexanone 46.34
    octyl acetate 66.76
    limonene 40.25
    1,2-dimethoxyethane 95.5
    ethyl orthosilicate 40.02
    tributyl phosphate 53.99
    diacetone alcohol 115.92
    N,N-dimethylaniline 34.65
    acrylonitrile 63.76
    aniline 36.45
    1,3-propanediol 157.81
    bromobenzene 16.29
    dibromomethane 40.05
    1,1,2,2-tetrachloroethane 77.3
    2-methyl-cyclohexyl acetate 71.86
    tetrabutyl urea 65.54
    diisobutyl methanol 50.8
    2-phenylethanol 73.81
    styrene 11.93
    dioctyl adipate 65.46
    dimethyl sulfate 65.72
    ethyl butyrate 64.57
    methyl lactate 90.68
    butyl lactate 74.89
    diethyl carbonate 46.59
    propanediol butyl ether 142.77
    triethyl orthoformate 51.62
    p-tert-butyltoluene 32.45
    methyl 4-tert-butylbenzoate 97.02
    morpholine 139.67
    tert-butylamine 92.55
    n-dodecanol 49.22
    dimethoxymethane 89.38
    ethylene carbonate 81.06
    cyrene 111.33
    2-ethoxyethyl acetate 61.22
    2-ethylhexyl acetate 53.12
    1,2,4-trichlorobenzene 43.68
    4-methylpyridine 43.75
    dibutyl ether 40.05
    2,6-dimethyl-4-heptanol 50.8
    DEF 60.94
    dimethyl isosorbide 188.67
    tetrachloroethylene 55.78
    eugenol 94.84
    triacetin 92.43
    span 80 149.62
    1,4-butanediol 60.96
    1,1-dichloroethane 42.35
    2-methyl-1-pentanol 39.76
    methyl formate 88.5
    2-methyl-1-butanol 70.71
    n-decane 12.18
    butyronitrile 51.55
    3,7-dimethyl-1-octanol 73.35
    1-chlorooctane 36.7
    1-chlorotetradecane 18.46
    n-nonane 11.88
    undecane 9.65
    tert-butylcyclohexane 13.13
    cyclooctane 6.82
    cyclopentanol 122.64
    tetrahydropyran 86.16
    tert-amyl methyl ether 55.62
    2,5,8-trioxanonane 144.6
    1-hexene 30.92
    2-isopropoxyethanol 62.31
    2,2,2-trifluoroethanol 135.12
    methyl butyrate 61.73

    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