Tert-butyl 3-methylbutanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    16792-03-3

    Molecular formula
    C9H18O2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fruity 90.76%
    Apple 53.2%
    Ethereal 43.21%
    Herbal 41.72%
    Green 40.61%
    Banana 38.91%
    Fresh 34.72%
    Fermented 34.08%
    Pineapple 33.19%
    Winey 32.25%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    154°C

    Flash point est.
    52.2 ˚C

  • Synonyms

    • tert-butyl 3-methylbutanoate
    • 16792-03-3
    • Butanoic acid, 3-methyl-, 1,1-dimethylethyl ester
    • Butanoic acid, 3-methyl, 1,1-dimethylethyl ester
    • t-butyl isovalerate
    • tert-Butyl isovalerate
    • SCHEMBL2690899
    • DTXSID20335184
    • AKOS013210648
    • G27870
    • EN300-7196392
    • 896-462-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 591.83
    methanol 858.19
    isopropanol 567.93
    water 15.98
    ethyl acetate 377.76
    n-propanol 500.96
    acetone 439.65
    n-butanol 467.76
    acetonitrile 367.37
    DMF 561.24
    toluene 336.66
    isobutanol 417.24
    1,4-dioxane 765.75
    methyl acetate 372.86
    THF 1179.89
    2-butanone 356.51
    n-pentanol 333.67
    sec-butanol 536.71
    n-hexane 381.65
    ethylene glycol 167.86
    NMP 912.88
    cyclohexane 562.57
    DMSO 324.85
    n-butyl acetate 410.29
    n-octanol 495.17
    chloroform 1657.12
    n-propyl acetate 263.55
    acetic acid 884.2
    dichloromethane 907.29
    cyclohexanone 774.05
    propylene glycol 356.67
    isopropyl acetate 268.38
    DMAc 610.75
    2-ethoxyethanol 251.09
    isopentanol 373.08
    n-heptane 324.05
    ethyl formate 324.0
    1,2-dichloroethane 379.58
    n-hexanol 763.27
    2-methoxyethanol 518.91
    isobutyl acetate 216.89
    tetrachloromethane 320.05
    n-pentyl acetate 288.93
    transcutol 782.38
    n-heptanol 329.82
    ethylbenzene 276.57
    MIBK 238.43
    2-propoxyethanol 642.33
    tert-butanol 722.98
    MTBE 427.97
    2-butoxyethanol 326.41
    propionic acid 557.83
    o-xylene 267.96
    formic acid 291.46
    diethyl ether 342.92
    m-xylene 268.77
    p-xylene 376.0
    chlorobenzene 413.4
    dimethyl carbonate 183.21
    n-octane 122.16
    formamide 181.71
    cyclopentanone 666.12
    2-pentanone 311.0
    anisole 327.38
    cyclopentyl methyl ether 608.37
    gamma-butyrolactone 817.07
    1-methoxy-2-propanol 451.33
    pyridine 551.36
    3-pentanone 263.94
    furfural 714.04
    n-dodecane 111.67
    diethylene glycol 397.5
    diisopropyl ether 175.19
    tert-amyl alcohol 641.65
    acetylacetone 390.32
    n-hexadecane 116.52
    acetophenone 309.63
    methyl propionate 323.14
    isopentyl acetate 403.2
    trichloroethylene 858.18
    n-nonanol 408.79
    cyclohexanol 740.48
    benzyl alcohol 287.42
    2-ethylhexanol 468.89
    isooctanol 258.04
    dipropyl ether 365.46
    1,2-dichlorobenzene 397.96
    ethyl lactate 213.08
    propylene carbonate 697.51
    n-methylformamide 313.07
    2-pentanol 367.08
    n-pentane 261.41
    1-propoxy-2-propanol 531.18
    1-methoxy-2-propyl acetate 389.74
    2-(2-methoxypropoxy) propanol 435.96
    mesitylene 207.02
    ε-caprolactone 742.68
    p-cymene 232.35
    epichlorohydrin 577.65
    1,1,1-trichloroethane 621.66
    2-aminoethanol 321.8
    morpholine-4-carbaldehyde 726.82
    sulfolane 826.87
    2,2,4-trimethylpentane 145.27
    2-methyltetrahydrofuran 804.77
    n-hexyl acetate 571.95
    isooctane 101.88
    2-(2-butoxyethoxy)ethanol 500.93
    sec-butyl acetate 201.27
    tert-butyl acetate 332.17
    decalin 231.5
    glycerin 375.15
    diglyme 585.93
    acrylic acid 455.17
    isopropyl myristate 282.75
    n-butyric acid 682.55
    acetyl acetate 361.89
    di(2-ethylhexyl) phthalate 297.81
    ethyl propionate 277.2
    nitromethane 641.99
    1,2-diethoxyethane 280.48
    benzonitrile 394.3
    trioctyl phosphate 224.63
    1-bromopropane 391.34
    gamma-valerolactone 850.43
    n-decanol 316.9
    triethyl phosphate 225.28
    4-methyl-2-pentanol 241.13
    propionitrile 317.23
    vinylene carbonate 603.43
    1,1,2-trichlorotrifluoroethane 628.2
    DMS 373.15
    cumene 209.83
    2-octanol 297.12
    2-hexanone 286.97
    octyl acetate 372.07
    limonene 351.14
    1,2-dimethoxyethane 498.26
    ethyl orthosilicate 217.17
    tributyl phosphate 264.96
    diacetone alcohol 388.02
    N,N-dimethylaniline 282.22
    acrylonitrile 320.71
    aniline 347.47
    1,3-propanediol 367.25
    bromobenzene 421.5
    dibromomethane 752.2
    1,1,2,2-tetrachloroethane 841.81
    2-methyl-cyclohexyl acetate 393.18
    tetrabutyl urea 322.96
    diisobutyl methanol 259.74
    2-phenylethanol 411.87
    styrene 280.24
    dioctyl adipate 390.4
    dimethyl sulfate 260.11
    ethyl butyrate 315.25
    methyl lactate 255.77
    butyl lactate 310.03
    diethyl carbonate 274.41
    propanediol butyl ether 448.04
    triethyl orthoformate 274.51
    p-tert-butyltoluene 258.0
    methyl 4-tert-butylbenzoate 424.86
    morpholine 811.32
    tert-butylamine 555.18
    n-dodecanol 264.83
    dimethoxymethane 388.54
    ethylene carbonate 491.2
    cyrene 396.02
    2-ethoxyethyl acetate 275.53
    2-ethylhexyl acetate 338.18
    1,2,4-trichlorobenzene 467.64
    4-methylpyridine 564.77
    dibutyl ether 375.06
    2,6-dimethyl-4-heptanol 259.74
    DEF 364.94
    dimethyl isosorbide 681.73
    tetrachloroethylene 550.76
    eugenol 382.04
    triacetin 495.33
    span 80 600.03
    1,4-butanediol 180.71
    1,1-dichloroethane 530.45
    2-methyl-1-pentanol 302.92
    methyl formate 293.79
    2-methyl-1-butanol 398.43
    n-decane 164.68
    butyronitrile 383.71
    3,7-dimethyl-1-octanol 412.27
    1-chlorooctane 316.94
    1-chlorotetradecane 174.72
    n-nonane 178.46
    undecane 129.9
    tert-butylcyclohexane 217.01
    cyclooctane 213.12
    cyclopentanol 691.79
    tetrahydropyran 868.62
    tert-amyl methyl ether 378.63
    2,5,8-trioxanonane 546.68
    1-hexene 451.3
    2-isopropoxyethanol 203.73
    2,2,2-trifluoroethanol 285.66
    methyl butyrate 349.15

    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

Botanical

Name CAS Botanical Proportion
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 1.11%