Isobutyl (E)-3-hexenoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    41519-01-1

    SMILES
    CC/C=C/CC(=O)OCC(C)C

  • Odor profile

    Fruity 94.32%
    Green 89.67%
    Apple 75.01%
    Tropical 70.73%
    Pineapple 62.71%
    Pear 58.46%
    Sweet 52.65%
    Waxy 49.06%
    Fresh 48.4%
    Banana 46.34%

    Scent© AI

  • Properties

    pKa est.
    8.27 (weak base)

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point est.
    73.01 ˚C

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1174.09
    methanol 1084.1
    isopropanol 1060.97
    water 0.5
    ethyl acetate 772.3
    n-propanol 831.18
    acetone 1140.63
    n-butanol 946.25
    acetonitrile 601.18
    DMF 1244.45
    toluene 398.85
    isobutanol 782.31
    1,4-dioxane 1023.67
    methyl acetate 653.13
    THF 1552.27
    2-butanone 857.22
    n-pentanol 758.6
    sec-butanol 932.98
    n-hexane 292.24
    ethylene glycol 170.6
    NMP 950.48
    cyclohexane 293.84
    DMSO 971.26
    n-butyl acetate 1070.85
    n-octanol 470.19
    chloroform 2218.9
    n-propyl acetate 542.8
    acetic acid 926.49
    dichloromethane 1590.53
    cyclohexanone 1188.43
    propylene glycol 333.84
    isopropyl acetate 575.27
    DMAc 1035.0
    2-ethoxyethanol 667.99
    isopentanol 963.55
    n-heptane 143.0
    ethyl formate 482.21
    1,2-dichloroethane 1063.4
    n-hexanol 1057.33
    2-methoxyethanol 902.87
    isobutyl acetate 435.14
    tetrachloromethane 325.44
    n-pentyl acetate 505.21
    transcutol 1990.88
    n-heptanol 409.06
    ethylbenzene 300.45
    MIBK 589.02
    2-propoxyethanol 1101.83
    tert-butanol 1368.79
    MTBE 1112.92
    2-butoxyethanol 589.33
    propionic acid 604.14
    o-xylene 300.12
    formic acid 191.35
    diethyl ether 775.69
    m-xylene 341.92
    p-xylene 413.56
    chlorobenzene 588.86
    dimethyl carbonate 201.52
    n-octane 67.69
    formamide 217.84
    cyclopentanone 1151.89
    2-pentanone 807.09
    anisole 518.67
    cyclopentyl methyl ether 740.55
    gamma-butyrolactone 1034.77
    1-methoxy-2-propanol 826.98
    pyridine 837.26
    3-pentanone 498.62
    furfural 949.45
    n-dodecane 56.32
    diethylene glycol 627.2
    diisopropyl ether 326.08
    tert-amyl alcohol 1194.9
    acetylacetone 765.13
    n-hexadecane 62.5
    acetophenone 507.56
    methyl propionate 477.99
    isopentyl acetate 1001.79
    trichloroethylene 2017.77
    n-nonanol 391.31
    cyclohexanol 851.75
    benzyl alcohol 450.67
    2-ethylhexanol 643.11
    isooctanol 346.48
    dipropyl ether 508.37
    1,2-dichlorobenzene 559.1
    ethyl lactate 273.52
    propylene carbonate 735.31
    n-methylformamide 462.45
    2-pentanol 805.6
    n-pentane 191.15
    1-propoxy-2-propanol 908.22
    1-methoxy-2-propyl acetate 711.43
    2-(2-methoxypropoxy) propanol 588.07
    mesitylene 248.38
    ε-caprolactone 1007.29
    p-cymene 239.97
    epichlorohydrin 1250.26
    1,1,1-trichloroethane 1146.63
    2-aminoethanol 386.08
    morpholine-4-carbaldehyde 951.52
    sulfolane 1139.01
    2,2,4-trimethylpentane 114.64
    2-methyltetrahydrofuran 1246.08
    n-hexyl acetate 789.97
    isooctane 101.93
    2-(2-butoxyethoxy)ethanol 743.2
    sec-butyl acetate 457.3
    tert-butyl acetate 662.32
    decalin 163.03
    glycerin 359.15
    diglyme 1138.98
    acrylic acid 477.79
    isopropyl myristate 295.43
    n-butyric acid 1068.2
    acetyl acetate 487.43
    di(2-ethylhexyl) phthalate 282.57
    ethyl propionate 441.23
    nitromethane 865.18
    1,2-diethoxyethane 768.83
    benzonitrile 618.09
    trioctyl phosphate 211.7
    1-bromopropane 832.16
    gamma-valerolactone 1224.26
    n-decanol 287.34
    triethyl phosphate 241.08
    4-methyl-2-pentanol 492.33
    propionitrile 567.35
    vinylene carbonate 630.04
    1,1,2-trichlorotrifluoroethane 939.85
    DMS 427.99
    cumene 242.08
    2-octanol 318.72
    2-hexanone 696.57
    octyl acetate 371.68
    limonene 394.32
    1,2-dimethoxyethane 1129.12
    ethyl orthosilicate 255.64
    tributyl phosphate 266.71
    diacetone alcohol 724.34
    N,N-dimethylaniline 407.96
    acrylonitrile 612.05
    aniline 453.18
    1,3-propanediol 600.25
    bromobenzene 667.41
    dibromomethane 1198.8
    1,1,2,2-tetrachloroethane 1803.65
    2-methyl-cyclohexyl acetate 485.83
    tetrabutyl urea 320.08
    diisobutyl methanol 354.54
    2-phenylethanol 556.75
    styrene 376.13
    dioctyl adipate 412.93
    dimethyl sulfate 310.91
    ethyl butyrate 561.84
    methyl lactate 304.48
    butyl lactate 419.6
    diethyl carbonate 356.1
    propanediol butyl ether 631.74
    triethyl orthoformate 381.22
    p-tert-butyltoluene 244.27
    methyl 4-tert-butylbenzoate 465.56
    morpholine 1259.68
    tert-butylamine 945.28
    n-dodecanol 217.74
    dimethoxymethane 582.02
    ethylene carbonate 538.96
    cyrene 424.67
    2-ethoxyethyl acetate 564.09
    2-ethylhexyl acetate 747.74
    1,2,4-trichlorobenzene 649.75
    4-methylpyridine 995.02
    dibutyl ether 528.0
    2,6-dimethyl-4-heptanol 354.54
    DEF 809.72
    dimethyl isosorbide 764.76
    tetrachloroethylene 1058.16
    eugenol 477.41
    triacetin 564.07
    span 80 594.16
    1,4-butanediol 321.52
    1,1-dichloroethane 1285.0
    2-methyl-1-pentanol 783.02
    methyl formate 340.14
    2-methyl-1-butanol 834.29
    n-decane 91.75
    butyronitrile 850.52
    3,7-dimethyl-1-octanol 505.87
    1-chlorooctane 323.46
    1-chlorotetradecane 138.89
    n-nonane 95.85
    undecane 68.57
    tert-butylcyclohexane 168.37
    cyclooctane 96.64
    cyclopentanol 748.34
    tetrahydropyran 1253.59
    tert-amyl methyl ether 772.53
    2,5,8-trioxanonane 802.77
    1-hexene 710.51
    2-isopropoxyethanol 579.26
    2,2,2-trifluoroethanol 229.91
    methyl butyrate 674.05

    Scent© AI

1 3

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
Cassie absolute 1b headspace 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%