Methyl 2,2-dimethyloctanoate

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  • Identifiers

    CAS number
    14250-74-9

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCC(C)(C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 82.66%
    Green 62.9%
    Herbal 55.5%
    Waxy 53.61%
    Floral 52.53%
    Fatty 51.3%
    Sweet 48.4%
    Fresh 44.26%
    Citrus 43.13%
    Oily 41.77%

     

    Flavor
    Green 60.51%
    Fruity 56.45%
    Floral 44.9%
    Waxy 38.89%
    Sweet 37.76%
    Oily 33.88%
    Herbal 32.24%
    Tropical 30.35%
    Earthy 28.87%
    Woody 28.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.77 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    206°C

    Flash point

    • 80.59 ˚C est.

  • Synonyms

    • Methyl 2,2-dimethyloctanoate
    • 14250-74-9
    • EINECS 238-123-9
    • Octanoic acid, 2,2-dimethyl, methyl ester
    • SCHEMBL5703634
    • DTXSID30162064
    • NS00024633
    • 14250-74-9

  • Applications

    Methyl 2,2-dimethyloctanoate (CAS 14250-74-9) is a branched long-chain aliphatic methyl ester with an octanoic acid backbone and a 2,2-dimethyl substitution at the alpha carbon. It is commonly used as a fragrance ingredient and fixative in perfumery; it may function as a solvent or carrier in cosmetics and personal care formulations; it can appear in household products as a fragrance component or solvent; it serves as an intermediate in fragrance synthesis and related organic syntheses; it may be employed as a processing aid or plasticizer in polymers/plastics and as a solvent or additive in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14271.26
    methanol 15265.75
    isopropanol 13780.18
    water 1.92
    ethyl acetate 16820.79
    n-propanol 12788.2
    acetone 15455.52
    n-butanol 12177.28
    acetonitrile 14436.1
    DMF 11593.46
    toluene 5087.25
    isobutanol 11841.94
    1,4-dioxane 14173.49
    methyl acetate 10334.32
    THF 13399.55
    2-butanone 12315.97
    n-pentanol 7684.35
    sec-butanol 12961.15
    n-hexane 3362.58
    ethylene glycol 933.56
    NMP 6100.58
    cyclohexane 4402.48
    DMSO 5238.57
    n-butyl acetate 12555.93
    n-octanol 3710.78
    chloroform 19796.23
    n-propyl acetate 9330.95
    acetic acid 8399.68
    dichloromethane 15361.41
    cyclohexanone 14963.64
    propylene glycol 1801.58
    isopropyl acetate 11802.69
    DMAc 7060.18
    2-ethoxyethanol 7386.51
    isopentanol 12382.88
    n-heptane 1224.68
    ethyl formate 8724.2
    1,2-dichloroethane 11712.48
    n-hexanol 9114.86
    2-methoxyethanol 12042.19
    isobutyl acetate 5523.3
    tetrachloromethane 5663.78
    n-pentyl acetate 6805.12
    transcutol 16656.04
    n-heptanol 3870.63
    ethylbenzene 3277.54
    MIBK 7322.48
    2-propoxyethanol 9172.33
    tert-butanol 19078.91
    MTBE 21783.68
    2-butoxyethanol 5446.17
    propionic acid 6789.57
    o-xylene 3382.73
    formic acid 2140.29
    diethyl ether 17194.37
    m-xylene 3386.03
    p-xylene 4271.51
    chlorobenzene 6220.62
    dimethyl carbonate 2238.34
    n-octane 561.37
    formamide 3358.53
    cyclopentanone 10428.81
    2-pentanone 12198.86
    anisole 4895.64
    cyclopentyl methyl ether 9803.89
    gamma-butyrolactone 10309.88
    1-methoxy-2-propanol 8647.42
    pyridine 10181.28
    3-pentanone 7773.02
    furfural 7611.12
    n-dodecane 262.71
    diethylene glycol 3775.63
    diisopropyl ether 5820.06
    tert-amyl alcohol 16623.38
    acetylacetone 8339.29
    n-hexadecane 316.81
    acetophenone 3982.54
    methyl propionate 8570.22
    isopentyl acetate 10618.72
    trichloroethylene 19085.64
    n-nonanol 2995.01
    cyclohexanol 10952.68
    benzyl alcohol 3570.48
    2-ethylhexanol 5300.35
    isooctanol 3561.51
    dipropyl ether 6404.87
    1,2-dichlorobenzene 5203.35
    ethyl lactate 2074.35
    propylene carbonate 6194.02
    n-methylformamide 7560.55
    2-pentanol 10594.11
    n-pentane 2542.93
    1-propoxy-2-propanol 7685.73
    1-methoxy-2-propyl acetate 6880.43
    2-(2-methoxypropoxy) propanol 2859.18
    mesitylene 2325.23
    ε-caprolactone 11958.49
    p-cymene 1837.04
    epichlorohydrin 12744.94
    1,1,1-trichloroethane 16104.67
    2-aminoethanol 3316.75
    morpholine-4-carbaldehyde 8220.61
    sulfolane 7446.05
    2,2,4-trimethylpentane 1287.79
    2-methyltetrahydrofuran 14129.61
    n-hexyl acetate 7701.96
    isooctane 1034.76
    2-(2-butoxyethoxy)ethanol 4847.71
    sec-butyl acetate 7317.32
    tert-butyl acetate 10367.18
    decalin 1563.39
    glycerin 1756.71
    diglyme 8649.71
    acrylic acid 4102.77
    isopropyl myristate 1964.65
    n-butyric acid 14186.63
    acetyl acetate 6863.36
    di(2-ethylhexyl) phthalate 1312.95
    ethyl propionate 7239.48
    nitromethane 13549.24
    1,2-diethoxyethane 9134.88
    benzonitrile 6254.94
    trioctyl phosphate 1151.66
    1-bromopropane 9806.57
    gamma-valerolactone 13172.37
    n-decanol 1791.73
    triethyl phosphate 1572.06
    4-methyl-2-pentanol 5444.88
    propionitrile 12531.79
    vinylene carbonate 5866.2
    1,1,2-trichlorotrifluoroethane 7252.07
    DMS 3234.6
    cumene 2219.34
    2-octanol 3280.39
    2-hexanone 7936.92
    octyl acetate 2463.63
    limonene 3263.25
    1,2-dimethoxyethane 12761.9
    ethyl orthosilicate 1918.2
    tributyl phosphate 1562.2
    diacetone alcohol 7450.94
    N,N-dimethylaniline 3029.44
    acrylonitrile 10259.38
    aniline 5554.42
    1,3-propanediol 6237.35
    bromobenzene 6692.7
    dibromomethane 11522.55
    1,1,2,2-tetrachloroethane 16790.64
    2-methyl-cyclohexyl acetate 3561.99
    tetrabutyl urea 1719.14
    diisobutyl methanol 2756.48
    2-phenylethanol 3535.77
    styrene 3863.33
    dioctyl adipate 2085.56
    dimethyl sulfate 2398.89
    ethyl butyrate 6501.8
    methyl lactate 2184.76
    butyl lactate 3481.2
    diethyl carbonate 3301.94
    propanediol butyl ether 3892.25
    triethyl orthoformate 3749.55
    p-tert-butyltoluene 1794.54
    methyl 4-tert-butylbenzoate 2831.51
    morpholine 17265.11
    tert-butylamine 14390.04
    n-dodecanol 1191.97
    dimethoxymethane 7838.1
    ethylene carbonate 5956.6
    cyrene 1918.1
    2-ethoxyethyl acetate 6057.95
    2-ethylhexyl acetate 7567.74
    1,2,4-trichlorobenzene 5509.21
    4-methylpyridine 12085.91
    dibutyl ether 5688.09
    2,6-dimethyl-4-heptanol 2756.48
    DEF 12652.54
    dimethyl isosorbide 4066.45
    tetrachloroethylene 12316.87
    eugenol 2544.8
    triacetin 3288.28
    span 80 2777.55
    1,4-butanediol 2300.37
    1,1-dichloroethane 16191.85
    2-methyl-1-pentanol 7653.46
    methyl formate 5174.49
    2-methyl-1-butanol 11404.3
    n-decane 629.56
    butyronitrile 16386.59
    3,7-dimethyl-1-octanol 3871.0
    1-chlorooctane 2743.52
    1-chlorotetradecane 763.71
    n-nonane 698.92
    undecane 373.67
    tert-butylcyclohexane 1557.57
    cyclooctane 1222.3
    cyclopentanol 8643.58
    tetrahydropyran 18282.07
    tert-amyl methyl ether 12703.47
    2,5,8-trioxanonane 4066.54
    1-hexene 8144.3
    2-isopropoxyethanol 5703.85
    2,2,2-trifluoroethanol 2417.64
    methyl butyrate 10531.09

    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