Pent-1-en-3-yl isobutyrate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    945529-33-9

    Molecular formula
    C9H16O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.89%
    Sweet 56.04%
    Green 51.79%
    Pineapple 50.64%
    Tropical 50.18%
    Apple 45.5%
    Berry 37.72%
    Fresh 36.06%
    Ethereal 32.39%
    Banana 30.53%

     

    Flavor
    Fruity 76.04%
    Tropical 41.23%
    Berry 37.75%
    Green 36.18%
    Sweet 35.17%
    Pineapple 25.74%
    Floral 25.31%
    Apple 24.33%
    Pungent 23.91%
    Butter 23.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.24 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    163°C

    Flash point

    • 54.65 ˚C est.

  • Synonyms

    • Pent-1-en-3-yl isobutyrate
    • 945529-33-9
    • Pent-1-en-3-ylisobutyrate
    • pent-1-en-3-yl 2-methylpropanoate
    • 1-Penten-3-yl isobutyrate
    • SCHEMBL1632915
    • DTXSID10668251
    • AKOS015915526
    • DB-343937
    • 945529-33-9

  • Applications

    Pent-1-en-3-yl isobutyrate is primarily used as a fragrance-related ester in the fragrance and cosmetic industries, functioning as an odorant and a component contributing fruity and green notes. It is also evaluated for use in household products such as air fresheners and cleaners as a fragrance additive. In flavor/aroma formulations, it may be considered as a flavor compound or aroma ingredient. The ester can serve as an intermediate in fragrance chemistry, providing a versatile building block for synthesizing other esters and scent compounds. In coatings and inks, it may be employed as a fragrance additive or release agent in formulations. Its use is subject to local regulations and formulation limits, with suitability depending on purity and concentration.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 626.66
    methanol 662.68
    isopropanol 632.45
    water 1.54
    ethyl acetate 533.59
    n-propanol 596.71
    acetone 687.48
    n-butanol 640.01
    acetonitrile 588.23
    DMF 772.7
    toluene 503.29
    isobutanol 588.41
    1,4-dioxane 809.81
    methyl acetate 599.54
    THF 1038.74
    2-butanone 829.63
    n-pentanol 668.91
    sec-butanol 852.6
    n-hexane 261.87
    ethylene glycol 91.35
    NMP 904.31
    cyclohexane 274.04
    DMSO 588.55
    n-butyl acetate 986.93
    n-octanol 559.84
    chloroform 2147.58
    n-propyl acetate 575.49
    acetic acid 462.9
    dichloromethane 1923.97
    cyclohexanone 1060.92
    propylene glycol 175.6
    isopropyl acetate 383.46
    DMAc 920.89
    2-ethoxyethanol 569.65
    isopentanol 650.81
    n-heptane 189.49
    ethyl formate 501.94
    1,2-dichloroethane 970.72
    n-hexanol 785.75
    2-methoxyethanol 598.47
    isobutyl acetate 395.46
    tetrachloromethane 394.29
    n-pentyl acetate 596.15
    transcutol 1135.75
    n-heptanol 451.16
    ethylbenzene 474.54
    MIBK 412.69
    2-propoxyethanol 689.54
    tert-butanol 790.75
    MTBE 744.33
    2-butoxyethanol 498.16
    propionic acid 454.94
    o-xylene 431.8
    formic acid 126.37
    diethyl ether 541.61
    m-xylene 380.8
    p-xylene 654.29
    chlorobenzene 712.87
    dimethyl carbonate 160.13
    n-octane 110.31
    formamide 182.89
    cyclopentanone 979.13
    2-pentanone 608.46
    anisole 629.33
    cyclopentyl methyl ether 547.3
    gamma-butyrolactone 978.35
    1-methoxy-2-propanol 472.72
    pyridine 977.13
    3-pentanone 478.81
    furfural 1028.03
    n-dodecane 103.56
    diethylene glycol 356.4
    diisopropyl ether 222.85
    tert-amyl alcohol 916.03
    acetylacetone 516.07
    n-hexadecane 112.49
    acetophenone 659.91
    methyl propionate 407.83
    isopentyl acetate 865.42
    trichloroethylene 1814.06
    n-nonanol 462.97
    cyclohexanol 660.03
    benzyl alcohol 553.93
    2-ethylhexanol 627.78
    isooctanol 388.49
    dipropyl ether 461.06
    1,2-dichlorobenzene 678.42
    ethyl lactate 252.21
    propylene carbonate 719.58
    n-methylformamide 383.94
    2-pentanol 543.4
    n-pentane 185.41
    1-propoxy-2-propanol 605.53
    1-methoxy-2-propyl acetate 484.33
    2-(2-methoxypropoxy) propanol 491.74
    mesitylene 266.91
    ε-caprolactone 915.07
    p-cymene 375.01
    epichlorohydrin 1139.59
    1,1,1-trichloroethane 1128.2
    2-aminoethanol 222.96
    morpholine-4-carbaldehyde 792.16
    sulfolane 987.96
    2,2,4-trimethylpentane 144.89
    2-methyltetrahydrofuran 1070.27
    n-hexyl acetate 847.8
    isooctane 94.82
    2-(2-butoxyethoxy)ethanol 584.27
    sec-butyl acetate 390.83
    tert-butyl acetate 420.4
    decalin 188.89
    glycerin 177.18
    diglyme 923.21
    acrylic acid 363.26
    isopropyl myristate 348.85
    n-butyric acid 635.03
    acetyl acetate 339.54
    di(2-ethylhexyl) phthalate 315.13
    ethyl propionate 438.79
    nitromethane 656.8
    1,2-diethoxyethane 660.79
    benzonitrile 846.1
    trioctyl phosphate 263.59
    1-bromopropane 816.22
    gamma-valerolactone 1062.7
    n-decanol 347.84
    triethyl phosphate 285.72
    4-methyl-2-pentanol 350.2
    propionitrile 578.53
    vinylene carbonate 704.36
    1,1,2-trichlorotrifluoroethane 637.26
    DMS 415.39
    cumene 357.41
    2-octanol 435.43
    2-hexanone 723.9
    octyl acetate 466.18
    limonene 505.91
    1,2-dimethoxyethane 1012.8
    ethyl orthosilicate 270.42
    tributyl phosphate 312.07
    diacetone alcohol 438.53
    N,N-dimethylaniline 474.06
    acrylonitrile 641.55
    aniline 458.05
    1,3-propanediol 356.32
    bromobenzene 833.06
    dibromomethane 1358.5
    1,1,2,2-tetrachloroethane 1481.43
    2-methyl-cyclohexyl acetate 560.73
    tetrabutyl urea 388.4
    diisobutyl methanol 307.42
    2-phenylethanol 593.54
    styrene 535.98
    dioctyl adipate 467.47
    dimethyl sulfate 233.93
    ethyl butyrate 637.84
    methyl lactate 197.53
    butyl lactate 406.76
    diethyl carbonate 456.29
    propanediol butyl ether 450.35
    triethyl orthoformate 376.6
    p-tert-butyltoluene 326.04
    methyl 4-tert-butylbenzoate 478.55
    morpholine 886.88
    tert-butylamine 648.8
    n-dodecanol 281.35
    dimethoxymethane 416.51
    ethylene carbonate 543.32
    cyrene 403.9
    2-ethoxyethyl acetate 537.71
    2-ethylhexyl acetate 733.08
    1,2,4-trichlorobenzene 768.21
    4-methylpyridine 1122.64
    dibutyl ether 577.03
    2,6-dimethyl-4-heptanol 307.42
    DEF 664.29
    dimethyl isosorbide 726.54
    tetrachloroethylene 926.41
    eugenol 473.4
    triacetin 515.16
    span 80 500.3
    1,4-butanediol 255.39
    1,1-dichloroethane 1176.12
    2-methyl-1-pentanol 733.93
    methyl formate 323.69
    2-methyl-1-butanol 688.77
    n-decane 152.3
    butyronitrile 738.14
    3,7-dimethyl-1-octanol 535.49
    1-chlorooctane 446.15
    1-chlorotetradecane 204.02
    n-nonane 155.49
    undecane 120.77
    tert-butylcyclohexane 190.75
    cyclooctane 105.87
    cyclopentanol 639.6
    tetrahydropyran 952.39
    tert-amyl methyl ether 653.83
    2,5,8-trioxanonane 676.37
    1-hexene 650.89
    2-isopropoxyethanol 460.18
    2,2,2-trifluoroethanol 150.93
    methyl butyrate 696.79

    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