Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    10580-25-3

    Molecular formula
    C16H30O2

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

  • Odor profile

    Floral 82.71%
    Fruity 81.13%
    Rose 78.4%
    Waxy 57.16%
    Green 53.49%
    Sweet 47.57%
    Geranium 46.08%
    Winey 45.19%
    Herbal 44.6%
    Apple 44.38%

    Scent© AI

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    7.92 (neutral)

    Molecular weight
    254.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 240.00 °C. @ 760.00 mm Hg

    Flash point est.
    124.73 ˚C

  • Synonyms

    • Citronellyl hexanoate
    • Citronellyl caproate
    • 10580-25-3
    • 3,7-dimethyloct-6-enyl hexanoate
    • Hexanoic acid, 3,7-dimethyl-6-octenyl ester
    • 3,7-dimethyloct-6-en-1-yl hexanoate
    • Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
    • EINECS 234-175-1
    • DTXSID10864291
    • SCHEMBL560301
    • DTXCID60812828
    • CHEBI:170090
    • LMFA07010816
    • DB-243590
    • NS00052434
    • Hexanoic acid 3,7-dimethyl-6-octen-1-yl ester
    • Q67879811
    • 234-175-1

  • Applications

    Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester (CAS 10580-25-3), also known as citronellyl hexanoate/citronellyl caproate, is a fragrance ingredient used in fine fragrances, cosmetics and personal care, laundry and household cleaners, air-care products, scented candles and diffusers, imparting fruity citrus-floral, green, and slightly fatty hexanoate nuances; it is blended to add volume, round harsh terpenic edges, extend diffusion, and provide body to citrus, floral, tropical-fruity, and green accords; in flavors it may be employed at very low levels for beverages, confectionery, and baked goods subject to regulatory limits; it is also used in flavor/fragrance R&D and as an intermediate in aroma chemical synthesis, with use governed by IFRA/FEMA and local regulations and with storage in tightly closed containers, cool and protected from light and air to minimize oxidation and hydrolysis.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4690.78
    methanol 3706.81
    isopropanol 3658.19
    water 0.13
    ethyl acetate 4127.31
    n-propanol 3210.37
    acetone 4036.21
    n-butanol 3279.54
    acetonitrile 2049.53
    DMF 1837.03
    toluene 1388.8
    isobutanol 2327.28
    1,4-dioxane 4825.67
    methyl acetate 2034.67
    THF 6274.96
    2-butanone 3192.84
    n-pentanol 2149.97
    sec-butanol 3046.99
    n-hexane 717.0
    ethylene glycol 110.71
    NMP 1587.54
    cyclohexane 1405.52
    DMSO 2103.52
    n-butyl acetate 2897.99
    n-octanol 849.46
    chloroform 5068.2
    n-propyl acetate 2425.74
    acetic acid 1633.48
    dichloromethane 4739.62
    cyclohexanone 4479.33
    propylene glycol 380.45
    isopropyl acetate 2743.61
    DMAc 1703.78
    2-ethoxyethanol 1978.38
    isopentanol 2776.16
    n-heptane 311.15
    ethyl formate 1422.96
    1,2-dichloroethane 3183.57
    n-hexanol 2087.31
    2-methoxyethanol 2749.46
    isobutyl acetate 1404.73
    tetrachloromethane 779.5
    n-pentyl acetate 1712.26
    transcutol 6809.97
    n-heptanol 830.45
    ethylbenzene 776.6
    MIBK 1838.02
    2-propoxyethanol 2346.96
    tert-butanol 3757.01
    MTBE 4362.73
    2-butoxyethanol 1336.63
    propionic acid 1139.5
    o-xylene 770.2
    formic acid 244.69
    diethyl ether 4985.09
    m-xylene 894.14
    p-xylene 1050.36
    chlorobenzene 1611.09
    dimethyl carbonate 327.96
    n-octane 111.51
    formamide 423.52
    cyclopentanone 3001.64
    2-pentanone 3176.54
    anisole 1246.44
    cyclopentyl methyl ether 2983.07
    gamma-butyrolactone 2499.33
    1-methoxy-2-propanol 2240.58
    pyridine 3267.28
    3-pentanone 1710.17
    furfural 1794.72
    n-dodecane 68.57
    diethylene glycol 897.58
    diisopropyl ether 1317.69
    tert-amyl alcohol 2950.89
    acetylacetone 2354.69
    n-hexadecane 82.46
    acetophenone 1050.67
    methyl propionate 1604.56
    isopentyl acetate 2635.35
    trichloroethylene 4726.75
    n-nonanol 749.33
    cyclohexanol 2858.61
    benzyl alcohol 972.27
    2-ethylhexanol 1304.76
    isooctanol 716.54
    dipropyl ether 1909.56
    1,2-dichlorobenzene 1272.85
    ethyl lactate 556.35
    propylene carbonate 1616.37
    n-methylformamide 876.73
    2-pentanol 2342.54
    n-pentane 490.09
    1-propoxy-2-propanol 1998.43
    1-methoxy-2-propyl acetate 1905.57
    2-(2-methoxypropoxy) propanol 1123.72
    mesitylene 576.32
    ε-caprolactone 3329.46
    p-cymene 489.52
    epichlorohydrin 3745.62
    1,1,1-trichloroethane 3191.72
    2-aminoethanol 543.29
    morpholine-4-carbaldehyde 2143.36
    sulfolane 2085.34
    2,2,4-trimethylpentane 233.69
    2-methyltetrahydrofuran 5549.38
    n-hexyl acetate 2247.67
    isooctane 182.84
    2-(2-butoxyethoxy)ethanol 1767.65
    sec-butyl acetate 1819.06
    tert-butyl acetate 2344.39
    decalin 381.42
    glycerin 364.12
    diglyme 3158.23
    acrylic acid 597.95
    isopropyl myristate 648.07
    n-butyric acid 3144.73
    acetyl acetate 1624.26
    di(2-ethylhexyl) phthalate 508.41
    ethyl propionate 1724.46
    nitromethane 2123.34
    1,2-diethoxyethane 3111.09
    benzonitrile 1374.47
    trioctyl phosphate 370.0
    1-bromopropane 2740.14
    gamma-valerolactone 3895.99
    n-decanol 490.8
    triethyl phosphate 507.3
    4-methyl-2-pentanol 1168.04
    propionitrile 1713.36
    vinylene carbonate 1224.02
    1,1,2-trichlorotrifluoroethane 1628.56
    DMS 885.58
    cumene 507.77
    2-octanol 684.56
    2-hexanone 2230.26
    octyl acetate 800.66
    limonene 946.49
    1,2-dimethoxyethane 3628.51
    ethyl orthosilicate 576.56
    tributyl phosphate 518.81
    diacetone alcohol 1784.62
    N,N-dimethylaniline 744.29
    acrylonitrile 1244.65
    aniline 1408.01
    1,3-propanediol 1344.56
    bromobenzene 1762.46
    dibromomethane 3541.95
    1,1,2,2-tetrachloroethane 4083.05
    2-methyl-cyclohexyl acetate 1173.78
    tetrabutyl urea 602.29
    diisobutyl methanol 711.44
    2-phenylethanol 1055.27
    styrene 998.29
    dioctyl adipate 871.9
    dimethyl sulfate 401.86
    ethyl butyrate 1891.01
    methyl lactate 459.17
    butyl lactate 966.78
    diethyl carbonate 904.29
    propanediol butyl ether 1058.66
    triethyl orthoformate 1089.3
    p-tert-butyltoluene 454.86
    methyl 4-tert-butylbenzoate 881.06
    morpholine 6523.96
    tert-butylamine 2566.6
    n-dodecanol 352.49
    dimethoxymethane 1781.75
    ethylene carbonate 1282.51
    cyrene 742.49
    2-ethoxyethyl acetate 1889.91
    2-ethylhexyl acetate 1904.63
    1,2,4-trichlorobenzene 1429.08
    4-methylpyridine 3356.31
    dibutyl ether 1803.57
    2,6-dimethyl-4-heptanol 711.44
    DEF 2458.28
    dimethyl isosorbide 1662.5
    tetrachloroethylene 2548.41
    eugenol 831.09
    triacetin 1293.62
    span 80 1152.37
    1,4-butanediol 443.71
    1,1-dichloroethane 3674.98
    2-methyl-1-pentanol 1885.02
    methyl formate 519.66
    2-methyl-1-butanol 2424.12
    n-decane 148.97
    butyronitrile 2827.45
    3,7-dimethyl-1-octanol 906.5
    1-chlorooctane 674.0
    1-chlorotetradecane 217.35
    n-nonane 155.33
    undecane 95.21
    tert-butylcyclohexane 326.53
    cyclooctane 304.45
    cyclopentanol 2031.55
    tetrahydropyran 7993.7
    tert-amyl methyl ether 2387.44
    2,5,8-trioxanonane 1782.32
    1-hexene 2165.35
    2-isopropoxyethanol 1494.19
    2,2,2-trifluoroethanol 279.54
    methyl butyrate 2529.05

    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

Botanical

Name CAS Botanical Proportion
Geranium (China, Yunnan) 6 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.09%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%
Geranium (Egypt) 4 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.16%
Geranium (India) 15a cv. Kunti 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, cv. Kunti, fam. Geraniaceae 0.1%
Geranium (India) 15b cv. Kunti variant 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, cv.Kunti variant, fam. Geraniace 0.1%