Hept-3-enyl isobutyrate

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  • Identifiers

    CAS number
    67801-45-0

    Molecular formula
    C11H20O2

    SMILES
    CCCC=CCCOC(=O)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Green 92.09%
    Fruity 92.07%
    Apple 71.07%
    Tropical 70.21%
    Pear 62.66%
    Sweet 55.36%
    Fresh 54.89%
    Waxy 54.34%
    Melon 53.84%
    Banana 47.9%

     

    Flavor
    Fruity 81.86%
    Green 76.51%
    Apple 66.45%
    Pear 55.73%
    Tropical 50.98%
    Waxy 48.69%
    Fresh 44.07%
    Sweet 34.04%
    Floral 33.23%
    Melon 33.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.19 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 86.99 ˚C est.

    Solubility expt.

    • soluble in alcohol; insoluble in water

  • Synonyms

    • Hept-3-enyl isobutyrate
    • DTXSID6052374
    • RefChem:783560
    • DTXCID6030946
    • 267-166-6
    • hept-3-enyl 2-methylpropanoate
    • 67801-45-0
    • 3-hepten-1-yl isobutyrate
    • SCHEMBL4228076
    • RMOVDPSOWOBAKR-UHFFFAOYSA-N
    • hept-3-en-1-yl 2-methylpropanoate
    • NS00086619
    • 67801-45-0

  • Applications

    Hept-3-enyl isobutyrate, CAS number: 67801-45-0, is primarily used in perfumery and cosmetics as a fragrance ingredient and fixative, providing a lasting, stable aroma for formulations. It is also employed in household and cleaning products (for example air fresheners and cleaners) to impart scent. In industrial manufacturing, this ester may serve as a solvent or processing aid within fragrance and flavor formulation workflows. In coatings and inks, it can be used as a fragrance additive or as a scent-bearing component of formulations requiring odor release. Additionally, it may function as an intermediate in the synthesis of more complex fragrance compounds, subject to regulatory constraints and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4302.13
    methanol 4304.14
    isopropanol 4022.23
    water 0.56
    ethyl acetate 5884.57
    n-propanol 3535.32
    acetone 8161.66
    n-butanol 3735.96
    acetonitrile 6113.59
    DMF 5719.65
    toluene 2745.21
    isobutanol 3398.52
    1,4-dioxane 4853.12
    methyl acetate 4339.45
    THF 6001.48
    2-butanone 6258.59
    n-pentanol 3059.79
    sec-butanol 4287.5
    n-hexane 2014.51
    ethylene glycol 313.61
    NMP 4471.76
    cyclohexane 1728.82
    DMSO 5269.09
    n-butyl acetate 5890.93
    n-octanol 1744.26
    chloroform 10709.09
    n-propyl acetate 4571.98
    acetic acid 3536.38
    dichloromethane 10462.19
    cyclohexanone 7029.56
    propylene glycol 617.65
    isopropyl acetate 3906.16
    DMAc 4533.68
    2-ethoxyethanol 2890.9
    isopentanol 4140.68
    n-heptane 648.04
    ethyl formate 2882.82
    1,2-dichloroethane 6786.09
    n-hexanol 3192.13
    2-methoxyethanol 3480.6
    isobutyl acetate 2694.1
    tetrachloromethane 2276.31
    n-pentyl acetate 3226.22
    transcutol 9959.76
    n-heptanol 1482.11
    ethylbenzene 1938.56
    MIBK 3346.68
    2-propoxyethanol 3462.53
    tert-butanol 5634.99
    MTBE 7549.79
    2-butoxyethanol 2133.35
    propionic acid 2634.84
    o-xylene 1819.92
    formic acid 692.55
    diethyl ether 6345.42
    m-xylene 1955.17
    p-xylene 2572.49
    chlorobenzene 3629.4
    dimethyl carbonate 1081.23
    n-octane 306.78
    formamide 1182.26
    cyclopentanone 6140.38
    2-pentanone 5579.52
    anisole 2841.54
    cyclopentyl methyl ether 4273.56
    gamma-butyrolactone 5669.59
    1-methoxy-2-propanol 3027.59
    pyridine 5032.04
    3-pentanone 3927.47
    furfural 4210.43
    n-dodecane 185.18
    diethylene glycol 1526.03
    diisopropyl ether 2255.49
    tert-amyl alcohol 5447.14
    acetylacetone 4398.26
    n-hexadecane 217.64
    acetophenone 2721.09
    methyl propionate 3342.81
    isopentyl acetate 4787.58
    trichloroethylene 11378.74
    n-nonanol 1397.68
    cyclohexanol 3731.01
    benzyl alcohol 1925.44
    2-ethylhexanol 2326.42
    isooctanol 1386.17
    dipropyl ether 2865.58
    1,2-dichlorobenzene 3208.18
    ethyl lactate 1116.28
    propylene carbonate 3213.89
    n-methylformamide 2580.18
    2-pentanol 3677.27
    n-pentane 1146.46
    1-propoxy-2-propanol 2991.23
    1-methoxy-2-propyl acetate 3079.85
    2-(2-methoxypropoxy) propanol 1856.99
    mesitylene 1263.93
    ε-caprolactone 5337.41
    p-cymene 1032.96
    epichlorohydrin 6474.77
    1,1,1-trichloroethane 7318.24
    2-aminoethanol 987.7
    morpholine-4-carbaldehyde 3935.17
    sulfolane 5447.29
    2,2,4-trimethylpentane 629.42
    2-methyltetrahydrofuran 6597.51
    n-hexyl acetate 4028.51
    isooctane 479.73
    2-(2-butoxyethoxy)ethanol 2649.5
    sec-butyl acetate 3213.47
    tert-butyl acetate 3805.6
    decalin 842.13
    glycerin 687.74
    diglyme 4573.58
    acrylic acid 1884.36
    isopropyl myristate 1212.13
    n-butyric acid 4600.29
    acetyl acetate 2793.04
    di(2-ethylhexyl) phthalate 918.58
    ethyl propionate 3333.22
    nitromethane 5720.97
    1,2-diethoxyethane 4913.08
    benzonitrile 3398.78
    trioctyl phosphate 732.26
    1-bromopropane 5472.03
    gamma-valerolactone 6049.53
    n-decanol 944.26
    triethyl phosphate 1023.25
    4-methyl-2-pentanol 1926.08
    propionitrile 4326.97
    vinylene carbonate 2870.64
    1,1,2-trichlorotrifluoroethane 3839.3
    DMS 2060.64
    cumene 1285.01
    2-octanol 1372.93
    2-hexanone 4557.68
    octyl acetate 1551.21
    limonene 1706.08
    1,2-dimethoxyethane 5356.37
    ethyl orthosilicate 1118.4
    tributyl phosphate 1086.27
    diacetone alcohol 2952.31
    N,N-dimethylaniline 1937.61
    acrylonitrile 4285.85
    aniline 2543.79
    1,3-propanediol 1718.81
    bromobenzene 4446.73
    dibromomethane 7934.9
    1,1,2,2-tetrachloroethane 9284.91
    2-methyl-cyclohexyl acetate 2026.46
    tetrabutyl urea 1270.43
    diisobutyl methanol 1222.79
    2-phenylethanol 1886.91
    styrene 2489.76
    dioctyl adipate 1502.74
    dimethyl sulfate 1615.44
    ethyl butyrate 3260.78
    methyl lactate 1019.47
    butyl lactate 1863.28
    diethyl carbonate 1839.49
    propanediol butyl ether 2023.28
    triethyl orthoformate 1811.69
    p-tert-butyltoluene 944.91
    methyl 4-tert-butylbenzoate 1741.64
    morpholine 5862.99
    tert-butylamine 4260.59
    n-dodecanol 677.38
    dimethoxymethane 3056.42
    ethylene carbonate 2544.52
    cyrene 1397.92
    2-ethoxyethyl acetate 3252.27
    2-ethylhexyl acetate 3795.06
    1,2,4-trichlorobenzene 3268.2
    4-methylpyridine 6472.0
    dibutyl ether 3255.97
    2,6-dimethyl-4-heptanol 1222.79
    DEF 5438.85
    dimethyl isosorbide 2734.45
    tetrachloroethylene 5816.99
    eugenol 1715.65
    triacetin 2313.53
    span 80 1745.47
    1,4-butanediol 923.33
    1,1-dichloroethane 8318.67
    2-methyl-1-pentanol 3448.36
    methyl formate 1964.35
    2-methyl-1-butanol 3956.5
    n-decane 369.78
    butyronitrile 5783.51
    3,7-dimethyl-1-octanol 1809.03
    1-chlorooctane 1622.32
    1-chlorotetradecane 497.17
    n-nonane 415.8
    undecane 246.33
    tert-butylcyclohexane 825.07
    cyclooctane 537.14
    cyclopentanol 3054.72
    tetrahydropyran 7023.35
    tert-amyl methyl ether 4774.62
    2,5,8-trioxanonane 2696.59
    1-hexene 4643.16
    2-isopropoxyethanol 2494.52
    2,2,2-trifluoroethanol 887.21
    methyl butyrate 5116.86

    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