Prenyl formate

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  • Identifiers

    CAS number
    68480-28-4

    Molecular formula
    C6H10O2

    SMILES
    CC(=CCOC=O)C

  • Odor profile

    Fragrance
    Fruity 96.36%
    Green 87.21%
    Ethereal 59.2%
    Apple 56.29%
    Fresh 43.02%
    Rummy 41.72%
    Sweet 41.22%
    Sharp 40.81%
    Winey 39.48%
    Banana 39.33%

     

    Flavor
    Fruity 79.6%
    Green 72.46%
    Bitter 45.76%
    Sweet 41.72%
    Ethereal 41.33%
    Apple 40.7%
    Fresh 37.98%
    Banana 33.82%
    Fruit 32.59%
    Pungent 30.88%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.81 (weak base)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    143°C

    Flash point

    • 41.29 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Prenyl formate
    • 3-methylbut-2-enyl formate
    • 68480-28-4
    • 2-Buten-1-ol, 3-methyl-, formate
    • 3-Methyl-2-butenyl formate
    • 3-methylbut-2-en-1-yl formate
    • 2-Buten-1-ol, 3-methyl-, 1-formate
    • UNII-77XFK1MOL6
    • 77XFK1MOL6
    • EINECS 270-906-0
    • Formic acid, 3-methyl-2-butenyl ester
    • PRENYL FORMATE [FHFI]
    • FEMA NO. 4205
    • DTXSID70867647
    • Prenylformiat
    • 3-methylbut-2-enyl ormate
    • 3-Methyl-2-butenyl formate #
    • SCHEMBL1318635
    • DTXCID60815819
    • CHEBI:173391
    • 2-Buten-1-ol,3-methyl-,1-formate
    • AKOS006229030
    • WS-03241
    • DB-074031
    • NS00061034
    • Q27266612

  • Applications

    Prenyl formate (CAS 68480-28-4) is a light green-fruity, slightly floral ester widely employed in the fragrance industry to impart natural nuances to perfumes, soaps, deodorants and scented candles; in food, beverage and confectionery formulations to recreate peach, apple, pineapple and citrus notes; and additionally serves as an intermediate in fine-organic synthesis, a modifier to balance natural essential oils, and a tool in ecological studies of plant volatile signaling.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 208.92
    methanol 145.12
    isopropanol 160.55
    water 4.47
    ethyl acetate 156.16
    n-propanol 162.69
    acetone 231.88
    n-butanol 126.34
    acetonitrile 174.74
    DMF 311.61
    toluene 20.63
    isobutanol 118.0
    1,4-dioxane 178.14
    methyl acetate 206.43
    THF 332.18
    2-butanone 188.07
    n-pentanol 67.68
    sec-butanol 146.35
    n-hexane 8.01
    ethylene glycol 85.7
    NMP 389.84
    cyclohexane 10.57
    DMSO 281.05
    n-butyl acetate 98.96
    n-octanol 58.37
    chloroform 374.16
    n-propyl acetate 89.57
    acetic acid 426.36
    dichloromethane 304.68
    cyclohexanone 214.37
    propylene glycol 145.23
    isopropyl acetate 84.63
    DMAc 257.6
    2-ethoxyethanol 119.6
    isopentanol 93.39
    n-heptane 8.55
    ethyl formate 105.43
    1,2-dichloroethane 150.5
    n-hexanol 93.4
    2-methoxyethanol 254.06
    isobutyl acetate 55.64
    tetrachloromethane 49.68
    n-pentyl acetate 59.78
    transcutol 396.69
    n-heptanol 53.68
    ethylbenzene 22.25
    MIBK 72.44
    2-propoxyethanol 158.39
    tert-butanol 222.81
    MTBE 93.41
    2-butoxyethanol 103.17
    propionic acid 271.24
    o-xylene 30.38
    formic acid 131.43
    diethyl ether 62.71
    m-xylene 25.98
    p-xylene 36.44
    chlorobenzene 66.03
    dimethyl carbonate 79.03
    n-octane 4.13
    formamide 181.56
    cyclopentanone 359.29
    2-pentanone 117.91
    anisole 76.2
    cyclopentyl methyl ether 113.69
    gamma-butyrolactone 430.53
    1-methoxy-2-propanol 214.76
    pyridine 135.65
    3-pentanone 95.89
    furfural 299.09
    n-dodecane 4.59
    diethylene glycol 145.97
    diisopropyl ether 24.82
    tert-amyl alcohol 181.13
    acetylacetone 171.98
    n-hexadecane 4.94
    acetophenone 91.7
    methyl propionate 150.07
    isopentyl acetate 94.52
    trichloroethylene 400.77
    n-nonanol 52.12
    cyclohexanol 113.19
    benzyl alcohol 72.18
    2-ethylhexanol 60.55
    isooctanol 45.75
    dipropyl ether 51.03
    1,2-dichlorobenzene 86.01
    ethyl lactate 78.01
    propylene carbonate 240.16
    n-methylformamide 177.53
    2-pentanol 87.66
    n-pentane 7.33
    1-propoxy-2-propanol 127.21
    1-methoxy-2-propyl acetate 120.81
    2-(2-methoxypropoxy) propanol 140.84
    mesitylene 20.83
    ε-caprolactone 203.53
    p-cymene 29.1
    epichlorohydrin 321.74
    1,1,1-trichloroethane 193.21
    2-aminoethanol 151.66
    morpholine-4-carbaldehyde 261.58
    sulfolane 480.57
    2,2,4-trimethylpentane 8.64
    2-methyltetrahydrofuran 224.55
    n-hexyl acetate 105.5
    isooctane 5.84
    2-(2-butoxyethoxy)ethanol 164.65
    sec-butyl acetate 61.55
    tert-butyl acetate 110.61
    decalin 9.52
    glycerin 176.33
    diglyme 238.21
    acrylic acid 249.7
    isopropyl myristate 48.08
    n-butyric acid 241.98
    acetyl acetate 122.37
    di(2-ethylhexyl) phthalate 58.42
    ethyl propionate 91.09
    nitromethane 483.64
    1,2-diethoxyethane 77.78
    benzonitrile 88.69
    trioctyl phosphate 41.37
    1-bromopropane 73.08
    gamma-valerolactone 339.81
    n-decanol 40.93
    triethyl phosphate 53.25
    4-methyl-2-pentanol 51.26
    propionitrile 128.99
    vinylene carbonate 193.05
    1,1,2-trichlorotrifluoroethane 340.12
    DMS 108.28
    cumene 25.3
    2-octanol 38.1
    2-hexanone 81.09
    octyl acetate 64.02
    limonene 45.9
    1,2-dimethoxyethane 142.72
    ethyl orthosilicate 47.14
    tributyl phosphate 51.38
    diacetone alcohol 182.13
    N,N-dimethylaniline 61.7
    acrylonitrile 176.25
    aniline 72.98
    1,3-propanediol 167.07
    bromobenzene 54.43
    dibromomethane 177.91
    1,1,2,2-tetrachloroethane 312.35
    2-methyl-cyclohexyl acetate 88.59
    tetrabutyl urea 63.94
    diisobutyl methanol 41.57
    2-phenylethanol 82.41
    styrene 25.13
    dioctyl adipate 85.07
    dimethyl sulfate 150.13
    ethyl butyrate 85.67
    methyl lactate 128.4
    butyl lactate 74.16
    diethyl carbonate 69.14
    propanediol butyl ether 128.65
    triethyl orthoformate 59.9
    p-tert-butyltoluene 30.01
    methyl 4-tert-butylbenzoate 120.56
    morpholine 229.84
    tert-butylamine 112.41
    n-dodecanol 32.24
    dimethoxymethane 124.22
    ethylene carbonate 141.51
    cyrene 147.69
    2-ethoxyethyl acetate 90.82
    2-ethylhexyl acetate 69.76
    1,2,4-trichlorobenzene 117.73
    4-methylpyridine 106.61
    dibutyl ether 43.86
    2,6-dimethyl-4-heptanol 41.57
    DEF 137.15
    dimethyl isosorbide 216.92
    tetrachloroethylene 192.82
    eugenol 116.09
    triacetin 139.8
    span 80 135.84
    1,4-butanediol 62.68
    1,1-dichloroethane 188.68
    2-methyl-1-pentanol 61.78
    methyl formate 140.04
    2-methyl-1-butanol 99.42
    n-decane 6.7
    butyronitrile 98.56
    3,7-dimethyl-1-octanol 62.91
    1-chlorooctane 29.54
    1-chlorotetradecane 14.08
    n-nonane 6.06
    undecane 5.42
    tert-butylcyclohexane 11.07
    cyclooctane 3.88
    cyclopentanol 192.17
    tetrahydropyran 141.48
    tert-amyl methyl ether 76.14
    2,5,8-trioxanonane 190.44
    1-hexene 28.39
    2-isopropoxyethanol 90.11
    2,2,2-trifluoroethanol 180.69
    methyl butyrate 117.57

    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