3,7-Dimethyloct-6-enyl 2-methylbutyrate

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  • Identifiers

    CAS number
    85409-36-5

    Molecular formula
    C15H28O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.19%
    Floral 81.19%
    Rose 75.51%
    Sweet 58.76%
    Citrus 49.93%
    Waxy 49.37%
    Apple 47.3%
    Green 46.04%
    Tropical 45.93%
    Geranium 44.52%

     

    Flavor
    Fruity 76.73%
    Green 61.75%
    Sweet 61.49%
    Floral 59.77%
    Rose 56.79%
    Waxy 54.9%
    Tropical 48.48%
    Geranium 41.8%
    Apple 39.39%
    Fruit 34.83%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.48 (weak base)

    Molecular weight
    240.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 115.17 ˚C est.

  • Synonyms

    • 3,7-Dimethyloct-6-enyl 2-methylbutyrate
    • Citronellyl 2-methylbutyrate
    • EINECS 287-104-1
    • Butanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester
    • RefChem:487731
    • 287-104-1
    • 85409-36-5
    • 3,7-dimethyloct-6-enyl 2-methylbutanoate
    • CITRONELLYL-2-METHYLBUTYRATE
    • citronellyl 2-methyl butyrate
    • 3,7-DIMETHYLOCT-6-EN-1-YL 2-METHYLBUTANOATE
    • SCHEMBL28703554
    • DTXSID001005902
    • NS00064690
    • 85409-36-5

  • Applications

    3,7-Dimethyloct-6-enyl 2-methylbutyrate (CAS 85409-36-5) is primarily used as a fragrance ingredient and odor fixative in perfumery, helping to extend the scent and develop specific notes; it is also employed in cosmetics and personal care products as a fragrance component; it may appear in household and cleaning products (for example, air fresheners, detergents) as an aroma additive; it can be evaluated or used as an intermediate in fragrance synthesis or as an additive in polymer formulations; and it may be considered for flavor-related applications in the food sector under regulatory oversight.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4565.33
    methanol 3203.82
    isopropanol 4219.62
    water 0.25
    ethyl acetate 4939.92
    n-propanol 3467.76
    acetone 3758.26
    n-butanol 3897.92
    acetonitrile 2962.64
    DMF 1592.43
    toluene 1814.84
    isobutanol 2909.97
    1,4-dioxane 5590.24
    methyl acetate 2517.84
    THF 5709.07
    2-butanone 3823.4
    n-pentanol 2747.85
    sec-butanol 4407.55
    n-hexane 1490.39
    ethylene glycol 91.01
    NMP 1475.25
    cyclohexane 2130.21
    DMSO 1426.76
    n-butyl acetate 3825.03
    n-octanol 1335.54
    chloroform 6596.09
    n-propyl acetate 2893.39
    acetic acid 1765.5
    dichloromethane 5549.54
    cyclohexanone 4673.57
    propylene glycol 331.64
    isopropyl acetate 3112.31
    DMAc 1718.24
    2-ethoxyethanol 2160.15
    isopentanol 3819.07
    n-heptane 522.05
    ethyl formate 1669.21
    1,2-dichloroethane 3571.71
    n-hexanol 3079.06
    2-methoxyethanol 2504.68
    isobutyl acetate 1722.57
    tetrachloromethane 1275.55
    n-pentyl acetate 2128.85
    transcutol 7372.66
    n-heptanol 1244.19
    ethylbenzene 1235.99
    MIBK 2122.01
    2-propoxyethanol 2767.52
    tert-butanol 5134.07
    MTBE 7177.66
    2-butoxyethanol 1636.4
    propionic acid 1314.4
    o-xylene 1138.57
    formic acid 255.66
    diethyl ether 6793.54
    m-xylene 1212.04
    p-xylene 1721.01
    chlorobenzene 2063.39
    dimethyl carbonate 352.08
    n-octane 215.34
    formamide 414.16
    cyclopentanone 2815.04
    2-pentanone 3618.22
    anisole 1660.13
    cyclopentyl methyl ether 3207.19
    gamma-butyrolactone 2431.84
    1-methoxy-2-propanol 2146.72
    pyridine 3510.43
    3-pentanone 2176.16
    furfural 1870.43
    n-dodecane 124.66
    diethylene glycol 889.89
    diisopropyl ether 1937.79
    tert-amyl alcohol 4625.65
    acetylacetone 2357.51
    n-hexadecane 148.44
    acetophenone 1331.5
    methyl propionate 1831.96
    isopentyl acetate 3387.52
    trichloroethylene 5671.46
    n-nonanol 1112.86
    cyclohexanol 3482.36
    benzyl alcohol 1190.13
    2-ethylhexanol 1883.46
    isooctanol 1109.96
    dipropyl ether 2391.85
    1,2-dichlorobenzene 1648.98
    ethyl lactate 595.04
    propylene carbonate 1652.43
    n-methylformamide 804.33
    2-pentanol 3422.54
    n-pentane 919.78
    1-propoxy-2-propanol 2366.35
    1-methoxy-2-propyl acetate 2071.67
    2-(2-methoxypropoxy) propanol 1310.53
    mesitylene 817.1
    ε-caprolactone 3682.81
    p-cymene 683.73
    epichlorohydrin 3806.82
    1,1,1-trichloroethane 4493.78
    2-aminoethanol 499.29
    morpholine-4-carbaldehyde 2133.3
    sulfolane 1795.82
    2,2,4-trimethylpentane 453.41
    2-methyltetrahydrofuran 6251.25
    n-hexyl acetate 2664.15
    isooctane 350.17
    2-(2-butoxyethoxy)ethanol 2015.77
    sec-butyl acetate 2278.24
    tert-butyl acetate 2738.44
    decalin 645.13
    glycerin 334.14
    diglyme 3442.37
    acrylic acid 659.96
    isopropyl myristate 829.34
    n-butyric acid 3548.65
    acetyl acetate 1858.08
    di(2-ethylhexyl) phthalate 606.91
    ethyl propionate 2159.94
    nitromethane 2222.97
    1,2-diethoxyethane 3795.42
    benzonitrile 1750.21
    trioctyl phosphate 463.74
    1-bromopropane 3472.59
    gamma-valerolactone 3668.25
    n-decanol 740.21
    triethyl phosphate 617.7
    4-methyl-2-pentanol 1705.75
    propionitrile 2367.16
    vinylene carbonate 1319.82
    1,1,2-trichlorotrifluoroethane 1628.63
    DMS 1040.04
    cumene 794.89
    2-octanol 1114.88
    2-hexanone 2756.95
    octyl acetate 1014.23
    limonene 1259.23
    1,2-dimethoxyethane 4124.18
    ethyl orthosilicate 719.93
    tributyl phosphate 628.48
    diacetone alcohol 1921.23
    N,N-dimethylaniline 1019.15
    acrylonitrile 1568.77
    aniline 1649.67
    1,3-propanediol 1287.91
    bromobenzene 2360.09
    dibromomethane 4219.55
    1,1,2,2-tetrachloroethane 5004.32
    2-methyl-cyclohexyl acetate 1419.48
    tetrabutyl urea 695.21
    diisobutyl methanol 953.63
    2-phenylethanol 1357.72
    styrene 1451.46
    dioctyl adipate 997.67
    dimethyl sulfate 421.37
    ethyl butyrate 2305.44
    methyl lactate 436.36
    butyl lactate 1055.65
    diethyl carbonate 1145.86
    propanediol butyl ether 1198.66
    triethyl orthoformate 1335.53
    p-tert-butyltoluene 638.21
    methyl 4-tert-butylbenzoate 1072.37
    morpholine 6760.47
    tert-butylamine 3790.06
    n-dodecanol 532.54
    dimethoxymethane 1574.46
    ethylene carbonate 1381.14
    cyrene 849.93
    2-ethoxyethyl acetate 2112.38
    2-ethylhexyl acetate 2545.15
    1,2,4-trichlorobenzene 1818.21
    4-methylpyridine 4111.22
    dibutyl ether 2335.33
    2,6-dimethyl-4-heptanol 953.63
    DEF 2852.42
    dimethyl isosorbide 1849.51
    tetrachloroethylene 3122.78
    eugenol 1004.24
    triacetin 1413.28
    span 80 1317.75
    1,4-butanediol 503.59
    1,1-dichloroethane 4798.58
    2-methyl-1-pentanol 2746.09
    methyl formate 509.58
    2-methyl-1-butanol 3402.72
    n-decane 269.92
    butyronitrile 3980.91
    3,7-dimethyl-1-octanol 1373.46
    1-chlorooctane 1039.39
    1-chlorotetradecane 336.25
    n-nonane 287.89
    undecane 173.88
    tert-butylcyclohexane 595.62
    cyclooctane 509.03
    cyclopentanol 2259.63
    tetrahydropyran 8830.18
    tert-amyl methyl ether 3840.21
    2,5,8-trioxanonane 1894.58
    1-hexene 3444.08
    2-isopropoxyethanol 1786.26
    2,2,2-trifluoroethanol 335.23
    methyl butyrate 3073.47

    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