cis-3-Hexenyl levulinate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    85554-70-7

    Molecular formula
    C11H18O3

    SMILES
    CC/C=C\CCOC(=O)CCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Green 87.01%
    Fruity 79.81%
    Waxy 50.96%
    Sweet 49.47%
    Tropical 48.99%
    Caramellic 46.17%
    Earthy 46.01%
    Floral 44.95%
    Apple 43.87%
    Mushroom 42.6%

     

    Flavor
    Fruity 81.39%
    Green 66.14%
    Apple 52.26%
    Pineapple 50.21%
    Sweet 47.68%
    Tropical 46.4%
    Fresh 44.14%
    Pear 39.72%
    Banana 34.99%
    Fruit 34.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.31 (weak base)

    Molecular weight
    198.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    264°C

    Flash point

    • 127.09 ˚C est.

  • Synonyms

    • cis-3-Hexenyl levulinate
    • 85554-70-7
    • (Z)-Hex-3-enyl 4-oxovalerate
    • [(Z)-hex-3-enyl] 4-oxopentanoate
    • EINECS 287-602-9
    • (3Z)-hex-3-en-1-yl 4-oxopentanoate
    • SCHEMBL22390233
    • WVABNTSULPSDJL-PLNGDYQASA-
    • DTXSID401300475
    • (3Z)-3-Hexen-1-yl 4-oxopentanoate
    • NS00064938
    • InChI=1/C11H18O3/c1-3-4-5-6-9-14-11(13)8-7-10(2)12/h4-5H,3,6-9H2,1-2H3/b5-4-
    • 85554-70-7

  • Applications

    cis-3-Hexenyl levulinate (CAS 85554-70-7) is primarily used as a fragrance ingredient, contributing green, leafy notes in perfumery. It is commonly evaluated for use in cosmetics and personal care formulations as a scent component. In household products, it provides a fresh aroma in air fresheners and cleaning formulations. It can be employed as a fragrance additive in coatings and inks. In industrial manufacturing, it may serve as an intermediate in the synthesis of fragrance compounds or related materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 526.4
    methanol 706.23
    isopropanol 340.42
    water 0.87
    ethyl acetate 305.4
    n-propanol 282.39
    acetone 455.98
    n-butanol 248.28
    acetonitrile 396.8
    DMF 779.78
    toluene 119.96
    isobutanol 193.7
    1,4-dioxane 554.65
    methyl acetate 313.35
    THF 614.99
    2-butanone 323.36
    n-pentanol 222.24
    sec-butanol 257.33
    n-hexane 23.59
    ethylene glycol 91.83
    NMP 567.06
    cyclohexane 21.53
    DMSO 945.57
    n-butyl acetate 227.39
    n-octanol 72.47
    chloroform 737.43
    n-propyl acetate 200.54
    acetic acid 466.86
    dichloromethane 737.25
    cyclohexanone 386.4
    propylene glycol 129.21
    isopropyl acetate 197.39
    DMAc 1008.92
    2-ethoxyethanol 451.14
    isopentanol 245.0
    n-heptane 8.14
    ethyl formate 182.93
    1,2-dichloroethane 426.96
    n-hexanol 161.41
    2-methoxyethanol 593.9
    isobutyl acetate 145.04
    tetrachloromethane 72.97
    n-pentyl acetate 113.61
    transcutol 1388.72
    n-heptanol 58.13
    ethylbenzene 98.6
    MIBK 181.87
    2-propoxyethanol 339.85
    tert-butanol 421.57
    MTBE 329.25
    2-butoxyethanol 165.89
    propionic acid 246.9
    o-xylene 103.39
    formic acid 187.2
    diethyl ether 265.61
    m-xylene 93.35
    p-xylene 126.23
    chlorobenzene 186.91
    dimethyl carbonate 104.87
    n-octane 4.46
    formamide 295.17
    cyclopentanone 420.46
    2-pentanone 242.67
    anisole 257.72
    cyclopentyl methyl ether 249.91
    gamma-butyrolactone 456.55
    1-methoxy-2-propanol 389.34
    pyridine 389.52
    3-pentanone 182.33
    furfural 462.36
    n-dodecane 5.3
    diethylene glycol 284.78
    diisopropyl ether 67.9
    tert-amyl alcohol 336.23
    acetylacetone 352.31
    n-hexadecane 6.07
    acetophenone 239.96
    methyl propionate 212.44
    isopentyl acetate 226.11
    trichloroethylene 746.23
    n-nonanol 67.34
    cyclohexanol 209.24
    benzyl alcohol 202.13
    2-ethylhexanol 101.31
    isooctanol 53.95
    dipropyl ether 97.04
    1,2-dichlorobenzene 192.24
    ethyl lactate 106.69
    propylene carbonate 264.49
    n-methylformamide 289.1
    2-pentanol 162.94
    n-pentane 13.99
    1-propoxy-2-propanol 213.28
    1-methoxy-2-propyl acetate 236.72
    2-(2-methoxypropoxy) propanol 271.55
    mesitylene 58.23
    ε-caprolactone 363.04
    p-cymene 51.29
    epichlorohydrin 576.17
    1,1,1-trichloroethane 325.33
    2-aminoethanol 197.81
    morpholine-4-carbaldehyde 621.07
    sulfolane 578.79
    2,2,4-trimethylpentane 15.3
    2-methyltetrahydrofuran 432.86
    n-hexyl acetate 181.8
    isooctane 9.34
    2-(2-butoxyethoxy)ethanol 338.56
    sec-butyl acetate 160.63
    tert-butyl acetate 242.73
    decalin 25.8
    glycerin 179.91
    diglyme 623.61
    acrylic acid 201.84
    isopropyl myristate 71.93
    n-butyric acid 319.81
    acetyl acetate 223.43
    di(2-ethylhexyl) phthalate 88.11
    ethyl propionate 176.8
    nitromethane 666.19
    1,2-diethoxyethane 326.18
    benzonitrile 231.0
    trioctyl phosphate 51.36
    1-bromopropane 227.32
    gamma-valerolactone 584.27
    n-decanol 49.2
    triethyl phosphate 93.69
    4-methyl-2-pentanol 102.25
    propionitrile 240.11
    vinylene carbonate 237.9
    1,1,2-trichlorotrifluoroethane 469.3
    DMS 186.68
    cumene 71.05
    2-octanol 42.79
    2-hexanone 217.85
    octyl acetate 86.64
    limonene 78.39
    1,2-dimethoxyethane 643.22
    ethyl orthosilicate 93.98
    tributyl phosphate 85.34
    diacetone alcohol 274.47
    N,N-dimethylaniline 193.76
    acrylonitrile 298.79
    aniline 190.58
    1,3-propanediol 287.64
    bromobenzene 197.07
    dibromomethane 433.58
    1,1,2,2-tetrachloroethane 668.93
    2-methyl-cyclohexyl acetate 151.52
    tetrabutyl urea 110.75
    diisobutyl methanol 58.71
    2-phenylethanol 156.85
    styrene 133.81
    dioctyl adipate 132.7
    dimethyl sulfate 218.36
    ethyl butyrate 153.73
    methyl lactate 129.18
    butyl lactate 114.29
    diethyl carbonate 122.6
    propanediol butyl ether 193.47
    triethyl orthoformate 116.26
    p-tert-butyltoluene 50.01
    methyl 4-tert-butylbenzoate 172.6
    morpholine 677.99
    tert-butylamine 239.99
    n-dodecanol 37.3
    dimethoxymethane 354.58
    ethylene carbonate 198.2
    cyrene 223.91
    2-ethoxyethyl acetate 213.27
    2-ethylhexyl acetate 177.27
    1,2,4-trichlorobenzene 247.81
    4-methylpyridine 406.66
    dibutyl ether 111.51
    2,6-dimethyl-4-heptanol 58.71
    DEF 355.5
    dimethyl isosorbide 370.36
    tetrachloroethylene 365.39
    eugenol 183.86
    triacetin 241.02
    span 80 189.31
    1,4-butanediol 134.89
    1,1-dichloroethane 384.63
    2-methyl-1-pentanol 227.0
    methyl formate 190.24
    2-methyl-1-butanol 219.3
    n-decane 8.7
    butyronitrile 252.8
    3,7-dimethyl-1-octanol 94.48
    1-chlorooctane 46.68
    1-chlorotetradecane 20.07
    n-nonane 7.79
    undecane 6.58
    tert-butylcyclohexane 25.0
    cyclooctane 6.93
    cyclopentanol 198.25
    tetrahydropyran 378.34
    tert-amyl methyl ether 251.59
    2,5,8-trioxanonane 460.11
    1-hexene 107.88
    2-isopropoxyethanol 290.29
    2,2,2-trifluoroethanol 134.57
    methyl butyrate 253.88

    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