Propanoic acid, 2,2-dimethyl-, 3-methyl-3-buten-1-yl ester

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  • Identifiers

    CAS number
    104468-21-5

    Molecular formula
    C10H18O2

    SMILES
    CC(=C)CCOC(=O)C(C)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 85.04%
    Herbal 71.77%
    Floral 70.4%
    Rose 52.07%
    Green 51.19%
    Fresh 44.3%
    Apple 41.38%
    Citrus 39.53%
    Chamomile 39.04%
    Sweet 36.05%

     

    Flavor
    Fruity 76.99%
    Sweet 57.3%
    Green 52.96%
    Tropical 40.96%
    Berry 39.74%
    Apple 39.67%
    Herbal 38.88%
    Citrus 34.87%
    Lavender 34.61%
    Floral 34.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.85 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    186°C

    Flash point

    • 63.55 ˚C est.

  • Synonyms

    • 104468-21-5
    • Propanoic acid, 2,2-dimethyl-, 3-methyl-3-buten-1-yl ester
    • 3-methylbut-3-enyl 2,2-dimethylpropanoate
    • Propanoic acid, 2,2-dimethyl-, 3-methyl-3-butenyl ester
    • 2,2-dimethyl 3-methyl-3-butenyl propanoate
    • EC 415-610-6
    • DTXSID90888819
    • SCHEMBL4630388
    • FJEBKWNPJIZWKJ-UHFFFAOYSA-N
    • DTXCID401028093
    • AKOS006286488
    • NS00007390
    • 415-610-6

  • Applications

    Propanoic acid, 2,2-dimethyl-, 3-methyl-3-buten-1-yl ester (CAS 104468-21-5) is used in perfumery as an aroma ingredient and potential fixative; in cosmetics/personal care it can function as a fragrance component and solvent; in household products as a fragrance/solvent additive; in industrial manufacturing as an intermediate in organic synthesis and as a modifier for polymers and plastics; in polymers/plastics as a plasticizer or processing aid; in coatings/inks as a processing aid or solvent; and in adhesives as a formulation additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7272.0
    methanol 7518.27
    isopropanol 6684.01
    water 38.14
    ethyl acetate 5007.51
    n-propanol 5897.7
    acetone 5516.79
    n-butanol 5770.48
    acetonitrile 4865.3
    DMF 5483.35
    toluene 2626.19
    isobutanol 5553.85
    1,4-dioxane 5970.88
    methyl acetate 4739.7
    THF 5647.03
    2-butanone 4852.22
    n-pentanol 3961.6
    sec-butanol 7165.11
    n-hexane 2428.9
    ethylene glycol 963.53
    NMP 3996.36
    cyclohexane 2428.98
    DMSO 2139.87
    n-butyl acetate 3594.89
    n-octanol 2244.98
    chloroform 10038.0
    n-propyl acetate 3054.6
    acetic acid 8066.89
    dichloromethane 5886.79
    cyclohexanone 5879.7
    propylene glycol 1776.85
    isopropyl acetate 3811.21
    DMAc 5293.1
    2-ethoxyethanol 3901.93
    isopentanol 5283.32
    n-heptane 804.29
    ethyl formate 3316.57
    1,2-dichloroethane 4008.84
    n-hexanol 4577.42
    2-methoxyethanol 5529.53
    isobutyl acetate 2146.15
    tetrachloromethane 2708.3
    n-pentyl acetate 2121.8
    transcutol 6869.06
    n-heptanol 2240.7
    ethylbenzene 2055.18
    MIBK 2793.73
    2-propoxyethanol 4510.61
    tert-butanol 8106.76
    MTBE 8500.54
    2-butoxyethanol 2787.23
    propionic acid 4353.48
    o-xylene 2058.99
    formic acid 2886.63
    diethyl ether 5873.16
    m-xylene 1957.91
    p-xylene 2980.49
    chlorobenzene 2424.85
    dimethyl carbonate 1248.04
    n-octane 364.22
    formamide 3170.79
    cyclopentanone 4074.68
    2-pentanone 4253.95
    anisole 2556.77
    cyclopentyl methyl ether 4343.24
    gamma-butyrolactone 4030.32
    1-methoxy-2-propanol 4206.53
    pyridine 4195.16
    3-pentanone 3146.35
    furfural 3684.55
    n-dodecane 203.62
    diethylene glycol 2336.31
    diisopropyl ether 2343.61
    tert-amyl alcohol 8728.81
    acetylacetone 3396.39
    n-hexadecane 224.5
    acetophenone 2298.36
    methyl propionate 3076.94
    isopentyl acetate 3805.08
    trichloroethylene 8358.33
    n-nonanol 1802.44
    cyclohexanol 5795.51
    benzyl alcohol 2060.47
    2-ethylhexanol 2779.5
    isooctanol 1807.72
    dipropyl ether 2312.12
    1,2-dichlorobenzene 2118.11
    ethyl lactate 1280.78
    propylene carbonate 3087.89
    n-methylformamide 3767.39
    2-pentanol 5060.08
    n-pentane 1799.11
    1-propoxy-2-propanol 3172.23
    1-methoxy-2-propyl acetate 2837.71
    2-(2-methoxypropoxy) propanol 1770.7
    mesitylene 1376.38
    ε-caprolactone 5105.55
    p-cymene 1009.92
    epichlorohydrin 5130.7
    1,1,1-trichloroethane 6778.71
    2-aminoethanol 2485.44
    morpholine-4-carbaldehyde 4649.52
    sulfolane 3083.43
    2,2,4-trimethylpentane 1002.73
    2-methyltetrahydrofuran 6592.45
    n-hexyl acetate 3585.43
    isooctane 661.22
    2-(2-butoxyethoxy)ethanol 2704.17
    sec-butyl acetate 2841.65
    tert-butyl acetate 4128.96
    decalin 1057.01
    glycerin 1753.99
    diglyme 4533.38
    acrylic acid 3083.45
    isopropyl myristate 1013.0
    n-butyric acid 6422.96
    acetyl acetate 3047.5
    di(2-ethylhexyl) phthalate 800.79
    ethyl propionate 2576.93
    nitromethane 7967.48
    1,2-diethoxyethane 3160.8
    benzonitrile 2440.94
    trioctyl phosphate 657.72
    1-bromopropane 3772.88
    gamma-valerolactone 5613.54
    n-decanol 1166.97
    triethyl phosphate 866.44
    4-methyl-2-pentanol 2662.3
    propionitrile 3426.49
    vinylene carbonate 2761.38
    1,1,2-trichlorotrifluoroethane 4445.48
    DMS 1784.77
    cumene 1470.56
    2-octanol 1749.31
    2-hexanone 3075.31
    octyl acetate 1329.67
    limonene 1700.87
    1,2-dimethoxyethane 5907.31
    ethyl orthosilicate 1036.98
    tributyl phosphate 908.03
    diacetone alcohol 3539.15
    N,N-dimethylaniline 1973.95
    acrylonitrile 3304.68
    aniline 2474.24
    1,3-propanediol 3712.19
    bromobenzene 2257.67
    dibromomethane 4691.05
    1,1,2,2-tetrachloroethane 7397.54
    2-methyl-cyclohexyl acetate 1890.66
    tetrabutyl urea 941.19
    diisobutyl methanol 1290.43
    2-phenylethanol 2144.97
    styrene 2088.45
    dioctyl adipate 1121.91
    dimethyl sulfate 1341.34
    ethyl butyrate 2197.55
    methyl lactate 1429.87
    butyl lactate 1535.48
    diethyl carbonate 1352.67
    propanediol butyl ether 2249.68
    triethyl orthoformate 1669.52
    p-tert-butyltoluene 1027.11
    methyl 4-tert-butylbenzoate 1678.51
    morpholine 7377.38
    tert-butylamine 6069.96
    n-dodecanol 801.81
    dimethoxymethane 3183.4
    ethylene carbonate 2626.55
    cyrene 1422.6
    2-ethoxyethyl acetate 2204.29
    2-ethylhexyl acetate 2944.27
    1,2,4-trichlorobenzene 2502.1
    4-methylpyridine 5645.29
    dibutyl ether 2217.48
    2,6-dimethyl-4-heptanol 1290.43
    DEF 4889.36
    dimethyl isosorbide 2294.79
    tetrachloroethylene 5566.33
    eugenol 1470.88
    triacetin 2005.47
    span 80 1648.15
    1,4-butanediol 1589.8
    1,1-dichloroethane 6632.89
    2-methyl-1-pentanol 4214.52
    methyl formate 2825.33
    2-methyl-1-butanol 5686.17
    n-decane 437.35
    butyronitrile 4190.63
    3,7-dimethyl-1-octanol 2018.22
    1-chlorooctane 1397.28
    1-chlorotetradecane 446.65
    n-nonane 467.63
    undecane 279.93
    tert-butylcyclohexane 1130.8
    cyclooctane 808.37
    cyclopentanol 3925.88
    tetrahydropyran 7507.55
    tert-amyl methyl ether 6189.11
    2,5,8-trioxanonane 2286.53
    1-hexene 4537.31
    2-isopropoxyethanol 3011.66
    2,2,2-trifluoroethanol 2573.5
    methyl butyrate 3601.09

    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