tert-Butyl propionate

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  • Identifiers

    CAS number
    20487-40-5

    Molecular formula
    C7H14O2

    SMILES
    CCC(=O)OC(C)(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 95.42%
    Ethereal 53.54%
    Apple 45.35%
    Banana 40.33%
    Fresh 39.14%
    Pineapple 35.73%
    Sweet 33.86%
    Tropical 33.44%
    Rummy 31.98%
    Fermented 30.17%

    Scent© AI

  • Properties

    XLogP3-AA
    1.6

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    118°C

    Flash point est.
    22.85 ˚C

  • Synonyms

    • tert-Butyl propionate
    • 20487-40-5
    • tert-butyl propanoate
    • t-Butyl propanoate
    • Propanoic acid, 1,1-dimethylethyl ester
    • 1,1-Dimethylethyl propionate
    • t-butyl propionate
    • Propionic acid, tert-butyl ester
    • UNII-43953CC10D
    • 43953CC10D
    • Propionic Acid tert-Butyl Ester
    • C2H5C(O)OC(CH3)3
    • DTXSID20174459
    • tert-?Butyl propionate
    • tert-Butylpropionate
    • MFCD00009304
    • propanoic acid t butyl ester
    • SCHEMBL63935
    • 1,1-Dimethylethyl propanoate
    • tert-Butyl propionate, 99%
    • DTXCID8096950
    • AKOS009156953
    • LS-13344
    • PROPENOIC ACID, DIMETHYLETHYL ESTER
    • DB-045241
    • B3327
    • CS-0188223
    • NS00021832
    • D89002
    • tert-Butyl propionate, puriss., >=98.5% (GC)
    • Q27258627
    • 606-566-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 348.42
    methanol 576.62
    isopropanol 470.69
    water 23.53
    ethyl acetate 576.18
    n-propanol 455.46
    acetone 664.79
    n-butanol 475.35
    acetonitrile 456.76
    DMF 997.78
    toluene 511.82
    isobutanol 509.3
    1,4-dioxane 782.54
    methyl acetate 632.27
    THF 1065.61
    2-butanone 654.81
    n-pentanol 353.36
    sec-butanol 643.31
    n-hexane 472.75
    ethylene glycol 173.72
    NMP 1549.72
    cyclohexane 482.51
    DMSO 478.44
    n-butyl acetate 486.32
    n-octanol 559.38
    chloroform 1763.78
    n-propyl acetate 353.15
    acetic acid 656.72
    dichloromethane 1109.05
    cyclohexanone 1122.17
    propylene glycol 316.88
    isopropyl acetate 472.35
    DMAc 1296.65
    2-ethoxyethanol 314.72
    isopentanol 481.44
    n-heptane 268.7
    ethyl formate 341.08
    1,2-dichloroethane 573.19
    n-hexanol 719.19
    2-methoxyethanol 571.78
    isobutyl acetate 304.59
    tetrachloromethane 414.3
    n-pentyl acetate 418.38
    transcutol 877.95
    n-heptanol 351.54
    ethylbenzene 420.91
    MIBK 457.76
    2-propoxyethanol 678.06
    tert-butanol 841.8
    MTBE 807.29
    2-butoxyethanol 366.52
    propionic acid 611.9
    o-xylene 509.36
    formic acid 203.19
    diethyl ether 526.87
    m-xylene 476.8
    p-xylene 562.66
    chlorobenzene 528.84
    dimethyl carbonate 314.8
    n-octane 131.01
    formamide 137.18
    cyclopentanone 1021.37
    2-pentanone 563.17
    anisole 478.58
    cyclopentyl methyl ether 843.01
    gamma-butyrolactone 1051.84
    1-methoxy-2-propanol 622.24
    pyridine 523.26
    3-pentanone 568.18
    furfural 792.12
    n-dodecane 117.2
    diethylene glycol 410.08
    diisopropyl ether 332.12
    tert-amyl alcohol 894.86
    acetylacetone 700.44
    n-hexadecane 127.35
    acetophenone 489.09
    methyl propionate 570.82
    isopentyl acetate 497.38
    trichloroethylene 1142.71
    n-nonanol 444.64
    cyclohexanol 859.94
    benzyl alcohol 348.47
    2-ethylhexanol 500.18
    isooctanol 298.71
    dipropyl ether 439.88
    1,2-dichlorobenzene 574.49
    ethyl lactate 284.68
    propylene carbonate 767.01
    n-methylformamide 369.59
    2-pentanol 492.75
    n-pentane 293.13
    1-propoxy-2-propanol 586.57
    1-methoxy-2-propyl acetate 539.38
    2-(2-methoxypropoxy) propanol 488.36
    mesitylene 380.97
    ε-caprolactone 998.7
    p-cymene 298.35
    epichlorohydrin 766.62
    1,1,1-trichloroethane 1035.15
    2-aminoethanol 262.65
    morpholine-4-carbaldehyde 989.74
    sulfolane 1408.01
    2,2,4-trimethylpentane 221.31
    2-methyltetrahydrofuran 1012.6
    n-hexyl acetate 850.22
    isooctane 150.59
    2-(2-butoxyethoxy)ethanol 493.32
    sec-butyl acetate 330.58
    tert-butyl acetate 646.81
    decalin 280.5
    glycerin 416.55
    diglyme 734.56
    acrylic acid 507.47
    isopropyl myristate 345.72
    n-butyric acid 674.25
    acetyl acetate 529.52
    di(2-ethylhexyl) phthalate 306.94
    ethyl propionate 440.93
    nitromethane 810.74
    1,2-diethoxyethane 368.18
    benzonitrile 474.88
    trioctyl phosphate 253.2
    1-bromopropane 600.49
    gamma-valerolactone 1045.56
    n-decanol 322.44
    triethyl phosphate 268.81
    4-methyl-2-pentanol 348.37
    propionitrile 436.98
    vinylene carbonate 667.07
    1,1,2-trichlorotrifluoroethane 847.44
    DMS 632.18
    cumene 332.69
    2-octanol 361.57
    2-hexanone 417.14
    octyl acetate 439.0
    limonene 480.71
    1,2-dimethoxyethane 657.31
    ethyl orthosilicate 258.69
    tributyl phosphate 298.65
    diacetone alcohol 637.2
    N,N-dimethylaniline 430.69
    acrylonitrile 467.15
    aniline 434.23
    1,3-propanediol 311.97
    bromobenzene 585.91
    dibromomethane 879.79
    1,1,2,2-tetrachloroethane 1240.98
    2-methyl-cyclohexyl acetate 458.89
    tetrabutyl urea 387.76
    diisobutyl methanol 300.21
    2-phenylethanol 430.06
    styrene 395.35
    dioctyl adipate 430.74
    dimethyl sulfate 575.32
    ethyl butyrate 374.88
    methyl lactate 414.88
    butyl lactate 376.16
    diethyl carbonate 291.97
    propanediol butyl ether 479.7
    triethyl orthoformate 311.6
    p-tert-butyltoluene 329.82
    methyl 4-tert-butylbenzoate 579.46
    morpholine 774.74
    tert-butylamine 662.07
    n-dodecanol 260.29
    dimethoxymethane 589.82
    ethylene carbonate 540.95
    cyrene 456.39
    2-ethoxyethyl acetate 396.7
    2-ethylhexyl acetate 443.26
    1,2,4-trichlorobenzene 686.54
    4-methylpyridine 787.46
    dibutyl ether 485.3
    2,6-dimethyl-4-heptanol 300.21
    DEF 731.17
    dimethyl isosorbide 763.48
    tetrachloroethylene 808.93
    eugenol 433.74
    triacetin 692.92
    span 80 523.27
    1,4-butanediol 177.91
    1,1-dichloroethane 833.8
    2-methyl-1-pentanol 390.32
    methyl formate 362.04
    2-methyl-1-butanol 560.29
    n-decane 187.7
    butyronitrile 434.63
    3,7-dimethyl-1-octanol 509.21
    1-chlorooctane 441.97
    1-chlorotetradecane 205.42
    n-nonane 212.28
    undecane 142.0
    tert-butylcyclohexane 309.26
    cyclooctane 230.76
    cyclopentanol 743.36
    tetrahydropyran 869.59
    tert-amyl methyl ether 784.94
    2,5,8-trioxanonane 588.1
    1-hexene 596.18
    2-isopropoxyethanol 298.79
    2,2,2-trifluoroethanol 282.74
    methyl butyrate 526.53

    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