1-Methylbutyl formate

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  • Identifiers

    CAS number
    58368-66-4

    Molecular formula
    C6H12O2

    SMILES
    CCCC(C)OC=O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.07%
    Green 78.91%
    Ethereal 64.65%
    Apple 58.91%
    Banana 54.67%
    Sweet 52.31%
    Fresh 45.16%
    Winey 44.76%
    Rummy 41.88%
    Pineapple 39.83%

     

    Flavor
    Green 67.08%
    Ethereal 57.04%
    Fruity 41.91%
    Earthy 39.35%
    Tropical 32.62%
    Fresh 31.46%
    Fruit 31.02%
    Vegetable 30.42%
    Banana 29.25%
    Herbal 28.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.08 (weak base)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    119°C

    Flash point

    • 23.03 ˚C est.

  • Synonyms

    • 1-Methylbutyl formate
    • 58368-66-4
    • DTXSID70334748
    • RefChem:1055836
    • DTXCID20285837
    • pentan-2-yl formate
    • 2-Pentanol, formate
    • 2-Pentyl formate
    • methylbutyl methanoate
    • 1-Methylbutyl formate #
    • SCHEMBL27109
    • SCHEMBL27110
    • SCHEMBL10769444
    • JNRQSKFTIYCDIP-UHFFFAOYSA-N
    • 58368-66-4

  • Applications

    1-Methylbutyl formate (CAS 58368-66-4) is primarily used as a fragrance and flavor ingredient, delivering fruity notes in perfumery and taste formulations. It is commonly employed in cosmetics and personal care products to impart aroma, and in household products such as air fresheners and cleaners for a fruity scent. In industrial manufacturing, it may function as a solvent or processing aid in certain formulations and can serve as an intermediate in the synthesis of fragrance- or flavor-related compounds. Use levels and regulatory status are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 993.21
    methanol 1168.91
    isopropanol 642.15
    water 1.36
    ethyl acetate 773.11
    n-propanol 673.33
    acetone 1218.6
    n-butanol 557.52
    acetonitrile 724.76
    DMF 1048.48
    toluene 155.24
    isobutanol 440.99
    1,4-dioxane 1075.79
    methyl acetate 683.55
    THF 1833.5
    2-butanone 777.68
    n-pentanol 336.08
    sec-butanol 491.47
    n-hexane 65.76
    ethylene glycol 205.59
    NMP 1507.13
    cyclohexane 113.36
    DMSO 1574.66
    n-butyl acetate 593.24
    n-octanol 186.45
    chloroform 1422.46
    n-propyl acetate 384.67
    acetic acid 1385.67
    dichloromethane 1527.17
    cyclohexanone 1392.99
    propylene glycol 258.02
    isopropyl acetate 388.63
    DMAc 528.77
    2-ethoxyethanol 398.32
    isopentanol 434.34
    n-heptane 46.53
    ethyl formate 445.06
    1,2-dichloroethane 946.28
    n-hexanol 496.99
    2-methoxyethanol 834.16
    isobutyl acetate 216.3
    tetrachloromethane 215.93
    n-pentyl acetate 298.11
    transcutol 1777.21
    n-heptanol 155.63
    ethylbenzene 100.07
    MIBK 307.66
    2-propoxyethanol 703.29
    tert-butanol 671.38
    MTBE 444.24
    2-butoxyethanol 284.87
    propionic acid 808.33
    o-xylene 122.49
    formic acid 363.04
    diethyl ether 493.98
    m-xylene 133.46
    p-xylene 135.11
    chlorobenzene 422.88
    dimethyl carbonate 152.17
    n-octane 17.41
    formamide 424.4
    cyclopentanone 1621.68
    2-pentanone 632.76
    anisole 249.9
    cyclopentyl methyl ether 714.92
    gamma-butyrolactone 1916.21
    1-methoxy-2-propanol 616.96
    pyridine 765.63
    3-pentanone 394.98
    furfural 1093.91
    n-dodecane 15.95
    diethylene glycol 503.18
    diisopropyl ether 122.51
    tert-amyl alcohol 506.5
    acetylacetone 704.3
    n-hexadecane 18.54
    acetophenone 252.81
    methyl propionate 478.99
    isopentyl acetate 480.01
    trichloroethylene 1783.9
    n-nonanol 154.91
    cyclohexanol 641.69
    benzyl alcohol 223.53
    2-ethylhexanol 259.56
    isooctanol 122.31
    dipropyl ether 257.7
    1,2-dichlorobenzene 402.18
    ethyl lactate 160.82
    propylene carbonate 849.46
    n-methylformamide 635.41
    2-pentanol 364.14
    n-pentane 53.08
    1-propoxy-2-propanol 498.84
    1-methoxy-2-propyl acetate 466.96
    2-(2-methoxypropoxy) propanol 348.61
    mesitylene 95.23
    ε-caprolactone 1105.45
    p-cymene 101.18
    epichlorohydrin 1506.46
    1,1,1-trichloroethane 862.53
    2-aminoethanol 357.45
    morpholine-4-carbaldehyde 929.35
    sulfolane 2180.79
    2,2,4-trimethylpentane 33.03
    2-methyltetrahydrofuran 1411.68
    n-hexyl acetate 457.97
    isooctane 25.11
    2-(2-butoxyethoxy)ethanol 488.93
    sec-butyl acetate 236.72
    tert-butyl acetate 430.04
    decalin 49.54
    glycerin 323.09
    diglyme 763.11
    acrylic acid 703.42
    isopropyl myristate 160.65
    n-butyric acid 1016.28
    acetyl acetate 450.97
    di(2-ethylhexyl) phthalate 164.89
    ethyl propionate 326.09
    nitromethane 1712.66
    1,2-diethoxyethane 491.19
    benzonitrile 383.64
    trioctyl phosphate 122.84
    1-bromopropane 491.53
    gamma-valerolactone 1546.42
    n-decanol 113.92
    triethyl phosphate 144.85
    4-methyl-2-pentanol 173.08
    propionitrile 527.47
    vinylene carbonate 642.53
    1,1,2-trichlorotrifluoroethane 820.93
    DMS 334.46
    cumene 79.17
    2-octanol 123.28
    2-hexanone 383.02
    octyl acetate 210.95
    limonene 184.03
    1,2-dimethoxyethane 690.6
    ethyl orthosilicate 131.92
    tributyl phosphate 170.94
    diacetone alcohol 502.85
    N,N-dimethylaniline 150.02
    acrylonitrile 642.44
    aniline 289.85
    1,3-propanediol 500.94
    bromobenzene 431.07
    dibromomethane 965.57
    1,1,2,2-tetrachloroethane 1240.93
    2-methyl-cyclohexyl acetate 278.09
    tetrabutyl urea 195.65
    diisobutyl methanol 142.4
    2-phenylethanol 293.72
    styrene 128.98
    dioctyl adipate 251.07
    dimethyl sulfate 306.97
    ethyl butyrate 338.34
    methyl lactate 239.46
    butyl lactate 259.65
    diethyl carbonate 218.62
    propanediol butyl ether 367.35
    triethyl orthoformate 206.37
    p-tert-butyltoluene 99.62
    methyl 4-tert-butylbenzoate 251.89
    morpholine 1343.18
    tert-butylamine 385.35
    n-dodecanol 88.74
    dimethoxymethane 431.89
    ethylene carbonate 526.66
    cyrene 302.01
    2-ethoxyethyl acetate 395.01
    2-ethylhexyl acetate 339.85
    1,2,4-trichlorobenzene 453.88
    4-methylpyridine 652.59
    dibutyl ether 241.3
    2,6-dimethyl-4-heptanol 142.4
    DEF 605.83
    dimethyl isosorbide 645.49
    tetrachloroethylene 825.64
    eugenol 271.05
    triacetin 379.65
    span 80 369.08
    1,4-butanediol 179.87
    1,1-dichloroethane 971.11
    2-methyl-1-pentanol 285.85
    methyl formate 467.11
    2-methyl-1-butanol 392.03
    n-decane 26.2
    butyronitrile 598.89
    3,7-dimethyl-1-octanol 210.72
    1-chlorooctane 133.52
    1-chlorotetradecane 51.34
    n-nonane 26.31
    undecane 19.66
    tert-butylcyclohexane 46.65
    cyclooctane 29.08
    cyclopentanol 864.59
    tetrahydropyran 1206.78
    tert-amyl methyl ether 318.46
    2,5,8-trioxanonane 529.42
    1-hexene 220.22
    2-isopropoxyethanol 284.0
    2,2,2-trifluoroethanol 338.96
    methyl butyrate 460.42

    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