2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester

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  • Identifiers

    CAS number
    68039-38-3

    Molecular formula
    C14H24O2

    SMILES
    C/C=C/C(=O)OCCC(C)CCC=C(C)C

  • Odor profile

    Fragrance
    Floral 82.25%
    Rose 74.56%
    Fruity 70.26%
    Sweet 57.85%
    Green 52.59%
    Citrus 49.31%
    Fresh 47.52%
    Waxy 47.26%
    Geranium 46.94%
    Herbal 46.65%

     

    Flavor
    Green 52.32%
    Fruity 50.02%
    Sweet 43.72%
    Floral 43.01%
    Rose 40.15%
    Waxy 38.16%
    Herbal 36.06%
    Tropical 35.77%
    Geranium 27.34%
    Oily 26.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.29 (weak base)

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 119.62 ˚C est.

  • Synonyms

    • Citronellyl crotonate
    • Citronellyl but-2-enoate
    • EINECS 268-254-7
    • 3,7-Dimethyl-6-octenyl 2-butenoate
    • Citronellyl 2-butenoate
    • 2-Butenoic acid, 3,7-dimethyl-6-octenyl ester
    • Citronellyl .alpha.-crotonate
    • 68039-38-3
    • 6-OCTEN-1-OL, 3,7-DIMETHYL-, CROTONATE
    • Butenoic acid, 3,7-dimethyl-6-octenyl ester
    • 2-BUTENOIC ACID 3,7-DIMETHYL-6-OCTENYL ESTER
    • DTXSID30867446
    • Citronellyl alpha-crotonate
    • SCHEMBL5166720
    • DTXCID60815632
    • 3,7-dimethyloct-6-en-1-yl (E)-but-2-enoate

  • Applications

    2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester (CAS 68039-38-3) is primarily used in fragrance-related applications as a high-molecular-weight ester with a terpenoid-like character, serving as an odorant and fixative in perfumery. In cosmetics and personal care, it is employed as a fragrance ingredient in creams, lotions, and hair- and skin-care products. In household products, it can function as a fragrance additive for air fresheners, cleaners, and laundry products. In industrial manufacturing, it is evaluated as a specialty intermediate for synthesis of fragrance compounds and related esters. In the polymers/plastics sector, it may act as a plasticizer or modifier in niche formulations that require long-chain ester components. It can also serve as an intermediate for developing additional aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1974.06
    methanol 1503.54
    isopropanol 1571.16
    water 0.09
    ethyl acetate 1505.41
    n-propanol 1366.52
    acetone 1563.19
    n-butanol 1398.48
    acetonitrile 940.65
    DMF 783.81
    toluene 652.37
    isobutanol 1025.26
    1,4-dioxane 2125.26
    methyl acetate 856.73
    THF 2867.57
    2-butanone 1391.62
    n-pentanol 1011.15
    sec-butanol 1453.92
    n-hexane 327.49
    ethylene glycol 56.49
    NMP 753.95
    cyclohexane 524.0
    DMSO 910.04
    n-butyl acetate 1139.6
    n-octanol 394.14
    chloroform 2677.32
    n-propyl acetate 879.15
    acetic acid 673.81
    dichloromethane 2232.64
    cyclohexanone 1835.21
    propylene glycol 231.51
    isopropyl acetate 871.24
    DMAc 742.96
    2-ethoxyethanol 806.42
    isopentanol 1198.57
    n-heptane 125.96
    ethyl formate 557.33
    1,2-dichloroethane 1420.67
    n-hexanol 1102.54
    2-methoxyethanol 1178.21
    isobutyl acetate 542.0
    tetrachloromethane 332.41
    n-pentyl acetate 568.29
    transcutol 2943.95
    n-heptanol 376.63
    ethylbenzene 358.73
    MIBK 678.28
    2-propoxyethanol 1078.71
    tert-butanol 1710.82
    MTBE 1703.72
    2-butoxyethanol 552.35
    propionic acid 540.66
    o-xylene 357.16
    formic acid 107.63
    diethyl ether 1794.14
    m-xylene 436.58
    p-xylene 468.48
    chlorobenzene 723.97
    dimethyl carbonate 150.45
    n-octane 48.03
    formamide 171.72
    cyclopentanone 1371.48
    2-pentanone 1273.15
    anisole 583.31
    cyclopentyl methyl ether 1294.11
    gamma-butyrolactone 1149.06
    1-methoxy-2-propanol 969.85
    pyridine 1436.52
    3-pentanone 717.92
    furfural 847.47
    n-dodecane 33.13
    diethylene glycol 426.68
    diisopropyl ether 469.22
    tert-amyl alcohol 1455.9
    acetylacetone 852.01
    n-hexadecane 39.14
    acetophenone 487.68
    methyl propionate 648.15
    isopentyl acetate 978.97
    trichloroethylene 2396.81
    n-nonanol 344.35
    cyclohexanol 1292.84
    benzyl alcohol 487.46
    2-ethylhexanol 587.46
    isooctanol 306.89
    dipropyl ether 711.25
    1,2-dichlorobenzene 570.84
    ethyl lactate 258.89
    propylene carbonate 711.65
    n-methylformamide 341.84
    2-pentanol 1092.2
    n-pentane 212.72
    1-propoxy-2-propanol 901.65
    1-methoxy-2-propyl acetate 782.86
    2-(2-methoxypropoxy) propanol 559.33
    mesitylene 275.33
    ε-caprolactone 1278.39
    p-cymene 226.05
    epichlorohydrin 1766.64
    1,1,1-trichloroethane 1487.14
    2-aminoethanol 270.5
    morpholine-4-carbaldehyde 887.12
    sulfolane 1044.44
    2,2,4-trimethylpentane 105.14
    2-methyltetrahydrofuran 2473.37
    n-hexyl acetate 831.11
    isooctane 86.71
    2-(2-butoxyethoxy)ethanol 819.06
    sec-butyl acetate 629.54
    tert-butyl acetate 836.51
    decalin 160.09
    glycerin 205.31
    diglyme 1318.6
    acrylic acid 292.81
    isopropyl myristate 295.53
    n-butyric acid 1244.21
    acetyl acetate 575.51
    di(2-ethylhexyl) phthalate 250.13
    ethyl propionate 638.91
    nitromethane 814.74
    1,2-diethoxyethane 1139.21
    benzonitrile 649.06
    trioctyl phosphate 178.04
    1-bromopropane 1244.13
    gamma-valerolactone 1524.22
    n-decanol 241.31
    triethyl phosphate 234.98
    4-methyl-2-pentanol 517.95
    propionitrile 776.1
    vinylene carbonate 558.42
    1,1,2-trichlorotrifluoroethane 782.19
    DMS 399.53
    cumene 243.28
    2-octanol 292.54
    2-hexanone 966.51
    octyl acetate 368.65
    limonene 402.06
    1,2-dimethoxyethane 1431.01
    ethyl orthosilicate 252.55
    tributyl phosphate 243.1
    diacetone alcohol 747.01
    N,N-dimethylaniline 357.48
    acrylonitrile 577.62
    aniline 680.33
    1,3-propanediol 570.17
    bromobenzene 812.12
    dibromomethane 1702.18
    1,1,2,2-tetrachloroethane 2047.73
    2-methyl-cyclohexyl acetate 513.09
    tetrabutyl urea 276.87
    diisobutyl methanol 313.81
    2-phenylethanol 536.6
    styrene 448.26
    dioctyl adipate 390.59
    dimethyl sulfate 198.28
    ethyl butyrate 695.74
    methyl lactate 222.62
    butyl lactate 378.56
    diethyl carbonate 386.05
    propanediol butyl ether 531.59
    triethyl orthoformate 420.59
    p-tert-butyltoluene 211.38
    methyl 4-tert-butylbenzoate 415.96
    morpholine 2884.16
    tert-butylamine 1131.04
    n-dodecanol 179.37
    dimethoxymethane 727.76
    ethylene carbonate 512.3
    cyrene 410.5
    2-ethoxyethyl acetate 672.55
    2-ethylhexyl acetate 735.63
    1,2,4-trichlorobenzene 670.47
    4-methylpyridine 1442.02
    dibutyl ether 648.33
    2,6-dimethyl-4-heptanol 313.81
    DEF 902.87
    dimethyl isosorbide 845.53
    tetrachloroethylene 1147.86
    eugenol 407.69
    triacetin 565.77
    span 80 574.58
    1,4-butanediol 206.29
    1,1-dichloroethane 1718.63
    2-methyl-1-pentanol 876.74
    methyl formate 217.57
    2-methyl-1-butanol 1064.39
    n-decane 63.55
    butyronitrile 1235.46
    3,7-dimethyl-1-octanol 430.7
    1-chlorooctane 301.18
    1-chlorotetradecane 105.44
    n-nonane 64.84
    undecane 43.47
    tert-butylcyclohexane 147.39
    cyclooctane 118.82
    cyclopentanol 937.67
    tetrahydropyran 3173.52
    tert-amyl methyl ether 987.8
    2,5,8-trioxanonane 823.22
    1-hexene 1032.71
    2-isopropoxyethanol 603.57
    2,2,2-trifluoroethanol 116.84
    methyl butyrate 926.34

    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