Hept-2-enyl isovalerate

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  • Identifiers

    CAS number
    253596-70-2

    Molecular formula
    C12H22O2

    SMILES
    CCCCC=CCOC(=O)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 88.69%
    Green 79.29%
    Apple 66.69%
    Pear 55.82%
    Tropical 55.0%
    Waxy 54.82%
    Pineapple 50.32%
    Fatty 42.82%
    Banana 41.01%
    Winey 39.44%

     

    Flavor
    Green 73.29%
    Fruity 68.41%
    Apple 54.64%
    Waxy 50.47%
    Tropical 49.64%
    Pear 47.55%
    Pineapple 33.73%
    Fresh 33.4%
    Sweet 31.62%
    Oily 31.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.18 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    239°C

    Flash point

    • 101.03 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water; soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • Hept-2-enyl isovalerate
    • DTXSID801019997
    • RefChem:783552
    • DTXCID501477851
    • hept-2-enyl 3-methylbutanoate
    • 253596-70-2
    • 2-hepten-1-yl isovalerate
    • SCHEMBL28588909
    • (E)-2-hepten-1-yl isovalerate
    • Hept-2-en-1-yl 3-methylbutanoate
    • 253596-70-2

  • Applications

    Hept-2-enyl isovalerate (CAS 253596-70-2) is an aliphatic unsaturated ester primarily used as a fragrance ingredient, where it may function as an odorant and potentially as a fixative to help extend scent in formulations. In cosmetics and personal care, it is employed as a fragrance component in products such as creams, lotions, and shampoos. In household products, it is used to impart or enhance fragrance in air fresheners, cleaners, and similar scented formulations. In the flavor and aroma sector, it may be evaluated for use as a flavor/aroma ingredient. As a relatively long-chain unsaturated ester, it also serves as an intermediate or building block in the synthesis of more complex fragrance esters.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3452.16
    methanol 2924.08
    isopropanol 3381.93
    water 0.19
    ethyl acetate 2873.96
    n-propanol 2829.89
    acetone 5220.88
    n-butanol 2916.64
    acetonitrile 2482.04
    DMF 3465.37
    toluene 1120.92
    isobutanol 2584.96
    1,4-dioxane 2955.7
    methyl acetate 2016.96
    THF 5202.8
    2-butanone 3418.61
    n-pentanol 2020.59
    sec-butanol 3163.06
    n-hexane 1188.07
    ethylene glycol 283.03
    NMP 2993.34
    cyclohexane 1249.78
    DMSO 3871.01
    n-butyl acetate 2500.51
    n-octanol 923.3
    chloroform 6370.09
    n-propyl acetate 1807.89
    acetic acid 2598.44
    dichloromethane 5385.2
    cyclohexanone 5278.29
    propylene glycol 751.7
    isopropyl acetate 1718.36
    DMAc 2093.42
    2-ethoxyethanol 1398.66
    isopentanol 2567.07
    n-heptane 343.91
    ethyl formate 1371.75
    1,2-dichloroethane 3920.86
    n-hexanol 2199.85
    2-methoxyethanol 2385.38
    isobutyl acetate 1118.08
    tetrachloromethane 880.12
    n-pentyl acetate 1211.29
    transcutol 5178.72
    n-heptanol 774.48
    ethylbenzene 714.95
    MIBK 1679.07
    2-propoxyethanol 2106.09
    tert-butanol 3762.45
    MTBE 3248.8
    2-butoxyethanol 1073.59
    propionic acid 1871.81
    o-xylene 720.09
    formic acid 390.94
    diethyl ether 2956.87
    m-xylene 829.08
    p-xylene 927.77
    chlorobenzene 1836.58
    dimethyl carbonate 499.45
    n-octane 131.43
    formamide 592.12
    cyclopentanone 4438.2
    2-pentanone 3162.41
    anisole 1136.57
    cyclopentyl methyl ether 2852.23
    gamma-butyrolactone 3797.41
    1-methoxy-2-propanol 2244.05
    pyridine 2841.55
    3-pentanone 1948.0
    furfural 2539.04
    n-dodecane 86.2
    diethylene glycol 1034.34
    diisopropyl ether 1002.25
    tert-amyl alcohol 3211.47
    acetylacetone 2415.41
    n-hexadecane 102.61
    acetophenone 1087.16
    methyl propionate 1751.99
    isopentyl acetate 2115.59
    trichloroethylene 6425.01
    n-nonanol 747.98
    cyclohexanol 3146.27
    benzyl alcohol 962.93
    2-ethylhexanol 1233.17
    isooctanol 665.05
    dipropyl ether 1381.99
    1,2-dichlorobenzene 1605.29
    ethyl lactate 631.35
    propylene carbonate 2124.37
    n-methylformamide 1388.72
    2-pentanol 2501.51
    n-pentane 669.83
    1-propoxy-2-propanol 1853.33
    1-methoxy-2-propyl acetate 1605.27
    2-(2-methoxypropoxy) propanol 1090.61
    mesitylene 571.25
    ε-caprolactone 3250.77
    p-cymene 448.63
    epichlorohydrin 4171.11
    1,1,1-trichloroethane 3981.76
    2-aminoethanol 880.86
    morpholine-4-carbaldehyde 2149.52
    sulfolane 4369.88
    2,2,4-trimethylpentane 271.57
    2-methyltetrahydrofuran 4547.42
    n-hexyl acetate 1950.04
    isooctane 230.11
    2-(2-butoxyethoxy)ethanol 1576.32
    sec-butyl acetate 1214.87
    tert-butyl acetate 1839.36
    decalin 418.26
    glycerin 688.53
    diglyme 2383.41
    acrylic acid 1281.7
    isopropyl myristate 647.17
    n-butyric acid 3345.19
    acetyl acetate 1344.76
    di(2-ethylhexyl) phthalate 524.8
    ethyl propionate 1373.44
    nitromethane 3138.5
    1,2-diethoxyethane 1873.64
    benzonitrile 1528.05
    trioctyl phosphate 406.77
    1-bromopropane 2958.59
    gamma-valerolactone 4031.51
    n-decanol 522.5
    triethyl phosphate 482.53
    4-methyl-2-pentanol 1124.54
    propionitrile 2046.59
    vinylene carbonate 1665.58
    1,1,2-trichlorotrifluoroethane 2588.2
    DMS 1019.03
    cumene 495.58
    2-octanol 663.96
    2-hexanone 2173.69
    octyl acetate 830.07
    limonene 849.54
    1,2-dimethoxyethane 2632.67
    ethyl orthosilicate 489.3
    tributyl phosphate 557.58
    diacetone alcohol 1824.75
    N,N-dimethylaniline 762.92
    acrylonitrile 1895.24
    aniline 1407.36
    1,3-propanediol 1429.81
    bromobenzene 2064.76
    dibromomethane 4241.67
    1,1,2,2-tetrachloroethane 5788.99
    2-methyl-cyclohexyl acetate 1035.71
    tetrabutyl urea 688.15
    diisobutyl methanol 694.66
    2-phenylethanol 1008.2
    styrene 924.1
    dioctyl adipate 854.71
    dimethyl sulfate 823.97
    ethyl butyrate 1335.01
    methyl lactate 755.84
    butyl lactate 963.98
    diethyl carbonate 781.64
    propanediol butyl ether 1261.49
    triethyl orthoformate 800.93
    p-tert-butyltoluene 429.78
    methyl 4-tert-butylbenzoate 885.78
    morpholine 4333.93
    tert-butylamine 2533.96
    n-dodecanol 395.44
    dimethoxymethane 1674.96
    ethylene carbonate 1487.82
    cyrene 837.94
    2-ethoxyethyl acetate 1282.88
    2-ethylhexyl acetate 1525.73
    1,2,4-trichlorobenzene 1849.31
    4-methylpyridine 2946.26
    dibutyl ether 1440.49
    2,6-dimethyl-4-heptanol 694.66
    DEF 2537.32
    dimethyl isosorbide 1585.15
    tetrachloroethylene 3166.57
    eugenol 859.63
    triacetin 1276.1
    span 80 1211.71
    1,4-butanediol 572.64
    1,1-dichloroethane 4499.71
    2-methyl-1-pentanol 1770.38
    methyl formate 950.81
    2-methyl-1-butanol 2433.07
    n-decane 171.1
    butyronitrile 2876.68
    3,7-dimethyl-1-octanol 991.73
    1-chlorooctane 776.32
    1-chlorotetradecane 269.71
    n-nonane 187.93
    undecane 116.29
    tert-butylcyclohexane 377.03
    cyclooctane 311.33
    cyclopentanol 2760.0
    tetrahydropyran 5152.52
    tert-amyl methyl ether 2077.86
    2,5,8-trioxanonane 1527.6
    1-hexene 2545.16
    2-isopropoxyethanol 1125.38
    2,2,2-trifluoroethanol 540.47
    methyl butyrate 2108.58

    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