Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester

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  • Identifiers

    CAS number
    68922-10-1

    Molecular formula
    C15H28O2

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

    Retention indicies (RI)

    • Carbowax: 1800.0

  • Odor profile

    Floral 82.1%
    Fruity 78.18%
    Rose 77.05%
    Herbal 56.12%
    Sweet 53.01%
    Apple 49.79%
    Citrus 49.71%
    Geranium 46.06%
    Green 45.78%
    Waxy 42.97%

    Scent© AI

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    8.14 (weak base)

    Molecular weight
    240.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 237.00 °C. @ 760.00 mm Hg

    Flash point est.
    113.34 ˚C

  • Synonyms

    • Citronellyl isovalerate
    • 68922-10-1
    • 3,7-dimethyloct-6-enyl 3-methylbutanoate
    • 3,7-Dimethyl-6-octenyl isovalerate
    • Citronellyl iso-valerate
    • 3,7-Dimethyloct-6-enyl isovalerate
    • Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester
    • 3,7-Dimethyl-6-octen-1-yl 3-methylbutanoate
    • EINECS 272-982-0
    • EINECS 300-077-3
    • Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester
    • 3,7-DIMETHYLOCT-6-EN-1-YL 3-METHYLBUTANOATE
    • (1)-3,7-Dimethyloct-6-enyl isovalerate
    • DTXSID60867757
    • SCHEMBL872895
    • DTXCID30225002
    • CHEBI:171853
    • LMFA07010818
    • 3,7-Dimethyl-6-octenyl 3-methylbutanoate
    • 3,7-Dimethyl-6-octenyl 3-methylbutanoate #
    • NS00012238
    • 3-methylbutanoic acid 3,7-dimethyl-oct-6-en-1-yl ester
    • 272-982-0

  • Applications

    Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl ester (CAS 68922-10-1) is used primarily as a fragrance ingredient, delivering fresh citrus–green facets with light fruity, herbal and slightly woody nuances; it suits fine fragrances and functional scents for shampoos, body washes, soaps, detergents, fabric softeners, household cleaners, candles and air-care/deodorizing products; it acts as a modifier/fixative that boosts diffusion, bloom and fabric substantivity, and blends well with citrus (bergamot, lemon), muguet/lavender, ozonic and woody accords; it is occasionally explored at trace levels in flavor–fragrance systems where permitted to add a fruity–green lift; it generally shows good stability in many aqueous/surfactant bases but may hydrolyze under strong alkaline conditions or elevated temperatures, so formulation compatibility testing and adherence to IFRA/local safety limits on use levels are recommended.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2400.84
    methanol 1986.98
    isopropanol 2469.15
    water 0.32
    ethyl acetate 1787.37
    n-propanol 1828.71
    acetone 2216.05
    n-butanol 2017.3
    acetonitrile 1211.81
    DMF 1182.37
    toluene 808.33
    isobutanol 1566.53
    1,4-dioxane 2844.98
    methyl acetate 1079.63
    THF 3869.63
    2-butanone 1665.79
    n-pentanol 1395.36
    sec-butanol 2160.42
    n-hexane 771.17
    ethylene glycol 105.93
    NMP 1210.61
    cyclohexane 1117.68
    DMSO 1221.28
    n-butyl acetate 1606.85
    n-octanol 855.96
    chloroform 4020.52
    n-propyl acetate 1154.81
    acetic acid 1336.1
    dichloromethane 2896.43
    cyclohexanone 2823.01
    propylene glycol 410.42
    isopropyl acetate 1208.22
    DMAc 1071.59
    2-ethoxyethanol 1031.91
    isopentanol 1863.31
    n-heptane 368.66
    ethyl formate 794.83
    1,2-dichloroethane 1766.02
    n-hexanol 1764.91
    2-methoxyethanol 1533.29
    isobutyl acetate 825.5
    tetrachloromethane 618.27
    n-pentyl acetate 1010.45
    transcutol 3808.29
    n-heptanol 757.25
    ethylbenzene 559.63
    MIBK 1023.28
    2-propoxyethanol 1591.0
    tert-butanol 2927.95
    MTBE 2413.86
    2-butoxyethanol 965.4
    propionic acid 916.24
    o-xylene 537.02
    formic acid 194.83
    diethyl ether 2037.88
    m-xylene 635.6
    p-xylene 786.9
    chlorobenzene 1071.14
    dimethyl carbonate 225.74
    n-octane 139.8
    formamide 242.05
    cyclopentanone 2013.41
    2-pentanone 1575.72
    anisole 815.21
    cyclopentyl methyl ether 1805.3
    gamma-butyrolactone 1792.28
    1-methoxy-2-propanol 1425.13
    pyridine 1649.31
    3-pentanone 943.18
    furfural 1314.91
    n-dodecane 89.84
    diethylene glycol 654.11
    diisopropyl ether 746.57
    tert-amyl alcohol 2270.48
    acetylacetone 1287.71
    n-hexadecane 104.71
    acetophenone 723.51
    methyl propionate 846.56
    isopentyl acetate 1503.97
    trichloroethylene 3038.32
    n-nonanol 718.73
    cyclohexanol 2140.43
    benzyl alcohol 698.84
    2-ethylhexanol 1021.23
    isooctanol 621.94
    dipropyl ether 1143.4
    1,2-dichlorobenzene 914.41
    ethyl lactate 410.74
    propylene carbonate 1210.8
    n-methylformamide 495.87
    2-pentanol 1669.56
    n-pentane 462.79
    1-propoxy-2-propanol 1450.24
    1-methoxy-2-propyl acetate 1105.53
    2-(2-methoxypropoxy) propanol 880.47
    mesitylene 452.81
    ε-caprolactone 2077.28
    p-cymene 396.2
    epichlorohydrin 2277.93
    1,1,1-trichloroethane 2205.95
    2-aminoethanol 435.5
    morpholine-4-carbaldehyde 1392.57
    sulfolane 1633.75
    2,2,4-trimethylpentane 231.34
    2-methyltetrahydrofuran 3142.55
    n-hexyl acetate 1519.41
    isooctane 197.44
    2-(2-butoxyethoxy)ethanol 1302.47
    sec-butyl acetate 882.5
    tert-butyl acetate 1274.83
    decalin 339.59
    glycerin 360.47
    diglyme 1928.06
    acrylic acid 521.99
    isopropyl myristate 555.47
    n-butyric acid 2035.94
    acetyl acetate 855.33
    di(2-ethylhexyl) phthalate 436.68
    ethyl propionate 854.49
    nitromethane 1289.62
    1,2-diethoxyethane 1464.83
    benzonitrile 950.86
    trioctyl phosphate 343.67
    1-bromopropane 1531.02
    gamma-valerolactone 2388.72
    n-decanol 506.34
    triethyl phosphate 373.28
    4-methyl-2-pentanol 863.74
    propionitrile 996.87
    vinylene carbonate 905.81
    1,1,2-trichlorotrifluoroethane 1250.73
    DMS 642.51
    cumene 416.41
    2-octanol 645.65
    2-hexanone 1288.86
    octyl acetate 684.34
    limonene 714.29
    1,2-dimethoxyethane 1907.93
    ethyl orthosilicate 404.6
    tributyl phosphate 438.6
    diacetone alcohol 1173.61
    N,N-dimethylaniline 533.8
    acrylonitrile 760.56
    aniline 904.35
    1,3-propanediol 943.01
    bromobenzene 1144.28
    dibromomethane 2293.1
    1,1,2,2-tetrachloroethane 2969.21
    2-methyl-cyclohexyl acetate 825.23
    tetrabutyl urea 516.89
    diisobutyl methanol 591.92
    2-phenylethanol 819.86
    styrene 639.41
    dioctyl adipate 689.01
    dimethyl sulfate 306.28
    ethyl butyrate 998.92
    methyl lactate 365.17
    butyl lactate 726.79
    diethyl carbonate 574.57
    propanediol butyl ether 1013.64
    triethyl orthoformate 677.6
    p-tert-butyltoluene 378.18
    methyl 4-tert-butylbenzoate 726.63
    morpholine 3461.41
    tert-butylamine 1934.58
    n-dodecanol 380.61
    dimethoxymethane 910.33
    ethylene carbonate 912.08
    cyrene 642.35
    2-ethoxyethyl acetate 1004.9
    2-ethylhexyl acetate 1123.12
    1,2,4-trichlorobenzene 1045.76
    4-methylpyridine 1819.11
    dibutyl ether 1244.84
    2,6-dimethyl-4-heptanol 591.92
    DEF 1183.97
    dimethyl isosorbide 1286.26
    tetrachloroethylene 1716.46
    eugenol 650.9
    triacetin 953.42
    span 80 1012.02
    1,4-butanediol 352.38
    1,1-dichloroethane 2334.82
    2-methyl-1-pentanol 1287.13
    methyl formate 374.0
    2-methyl-1-butanol 1607.28
    n-decane 178.78
    butyronitrile 1653.97
    3,7-dimethyl-1-octanol 835.36
    1-chlorooctane 624.2
    1-chlorotetradecane 236.36
    n-nonane 199.73
    undecane 119.15
    tert-butylcyclohexane 315.44
    cyclooctane 294.16
    cyclopentanol 1651.57
    tetrahydropyran 3995.99
    tert-amyl methyl ether 1399.95
    2,5,8-trioxanonane 1221.3
    1-hexene 1527.85
    2-isopropoxyethanol 847.42
    2,2,2-trifluoroethanol 276.14
    methyl butyrate 1230.36

    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 (Algeria) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium, Bourbon 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (China) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (Egypt) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (Morocco) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%