Butanoic acid, 2-methyl-, 3,7-dimethyloctyl ester

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  • Identifiers

    CAS number
    68368-54-7

    Molecular formula
    C15H30O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 75.68%
    Floral 74.96%
    Rose 58.5%
    Herbal 55.79%
    Sweet 48.16%
    Woody 42.42%
    Oily 40.46%
    Waxy 38.8%
    Fresh 34.12%
    Apple 33.77%

     

    Flavor
    Fruity 59.5%
    Green 56.75%
    Waxy 50.4%
    Floral 43.29%
    Oily 42.93%
    Tropical 37.29%
    Sweet 32.54%
    Apple 29.14%
    Soapy 28.95%
    Rose 28.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    7.89 (neutral)

    Molecular weight
    242.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    268°C

    Flash point

    • 112.15 ˚C est.

  • Synonyms

    • Tetrahydrogeranyl 2-methylbutyrate
    • 68368-54-7
    • Butanoic acid, 2-methyl-, 3,7-dimethyloctyl ester
    • Tetrahydrogeranyl 2-methyl-2-ethylacetate
    • DTXSID00887237
    • RefChem:571385
    • DTXCID401026542
    • 3,7-dimethyloctyl 2-methylbutanoate
    • SQALVBRSOCSXNI-UHFFFAOYSA-N
    • 68368-54-7

  • Applications

    Chemical name: Butanoic acid, 2-methyl-, 3,7-dimethyloctyl ester; CAS 68368-54-7. This branched long-chain alcohol ester of butanoic acid is used in fragrance applications as a fragrance ingredient and fixative to extend scent in perfumes and personal care products; in cosmetics and personal care formulations it often serves as a fragrance component; in household products such as air fresheners and cleaners it contributes a pleasant odor profile; in polymer and coating formulations it may be considered as a plasticizer or processing aid that supports fragrance retention; it can also function as an odorant additive in adhesives, inks, and related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12878.93
    methanol 9378.7
    isopropanol 12212.18
    water 0.34
    ethyl acetate 14323.65
    n-propanol 10553.89
    acetone 14173.27
    n-butanol 10038.92
    acetonitrile 9180.08
    DMF 5136.68
    toluene 3481.8
    isobutanol 8403.28
    1,4-dioxane 12491.39
    methyl acetate 7373.82
    THF 14237.64
    2-butanone 11274.85
    n-pentanol 6306.47
    sec-butanol 10963.21
    n-hexane 3625.11
    ethylene glycol 245.43
    NMP 3986.66
    cyclohexane 4861.3
    DMSO 4399.98
    n-butyl acetate 11354.63
    n-octanol 2848.95
    chloroform 14092.82
    n-propyl acetate 8771.51
    acetic acid 5097.71
    dichloromethane 12371.62
    cyclohexanone 13977.86
    propylene glycol 818.07
    isopropyl acetate 9584.92
    DMAc 4077.62
    2-ethoxyethanol 5257.52
    isopentanol 9318.87
    n-heptane 1312.01
    ethyl formate 5447.82
    1,2-dichloroethane 9250.25
    n-hexanol 6789.78
    2-methoxyethanol 7178.26
    isobutyl acetate 4782.94
    tetrachloromethane 3110.98
    n-pentyl acetate 6004.83
    transcutol 14278.89
    n-heptanol 2828.41
    ethylbenzene 2359.5
    MIBK 6070.23
    2-propoxyethanol 6343.99
    tert-butanol 13568.86
    MTBE 17684.55
    2-butoxyethanol 3754.12
    propionic acid 3989.46
    o-xylene 2173.88
    formic acid 682.85
    diethyl ether 17016.1
    m-xylene 2299.09
    p-xylene 3512.9
    chlorobenzene 4646.61
    dimethyl carbonate 929.35
    n-octane 508.32
    formamide 1164.91
    cyclopentanone 8690.79
    2-pentanone 11093.35
    anisole 3391.14
    cyclopentyl methyl ether 8422.66
    gamma-butyrolactone 7690.14
    1-methoxy-2-propanol 5985.29
    pyridine 8301.22
    3-pentanone 5928.73
    furfural 4851.34
    n-dodecane 240.47
    diethylene glycol 2032.77
    diisopropyl ether 5141.38
    tert-amyl alcohol 11101.45
    acetylacetone 7245.63
    n-hexadecane 293.89
    acetophenone 2754.24
    methyl propionate 5506.78
    isopentyl acetate 9661.15
    trichloroethylene 13465.23
    n-nonanol 2320.14
    cyclohexanol 8630.83
    benzyl alcohol 2329.78
    2-ethylhexanol 4606.9
    isooctanol 2532.8
    dipropyl ether 6665.07
    1,2-dichlorobenzene 3615.14
    ethyl lactate 1478.77
    propylene carbonate 4809.34
    n-methylformamide 2984.1
    2-pentanol 8399.23
    n-pentane 2073.6
    1-propoxy-2-propanol 6120.37
    1-methoxy-2-propyl acetate 5501.4
    2-(2-methoxypropoxy) propanol 2295.38
    mesitylene 1596.8
    ε-caprolactone 10907.55
    p-cymene 1411.62
    epichlorohydrin 9997.45
    1,1,1-trichloroethane 10901.98
    2-aminoethanol 1328.01
    morpholine-4-carbaldehyde 5153.92
    sulfolane 5297.64
    2,2,4-trimethylpentane 930.57
    2-methyltetrahydrofuran 15741.15
    n-hexyl acetate 6766.14
    isooctane 788.03
    2-(2-butoxyethoxy)ethanol 3793.23
    sec-butyl acetate 6529.05
    tert-butyl acetate 7996.18
    decalin 1366.23
    glycerin 747.21
    diglyme 7284.19
    acrylic acid 1906.03
    isopropyl myristate 1788.45
    n-butyric acid 10855.84
    acetyl acetate 5373.4
    di(2-ethylhexyl) phthalate 1144.46
    ethyl propionate 6173.15
    nitromethane 6977.69
    1,2-diethoxyethane 9149.15
    benzonitrile 4229.64
    trioctyl phosphate 957.27
    1-bromopropane 8749.97
    gamma-valerolactone 11134.91
    n-decanol 1429.35
    triethyl phosphate 1348.81
    4-methyl-2-pentanol 4126.16
    propionitrile 7259.45
    vinylene carbonate 3658.05
    1,1,2-trichlorotrifluoroethane 4096.94
    DMS 2401.39
    cumene 1542.21
    2-octanol 2632.13
    2-hexanone 7926.99
    octyl acetate 2119.86
    limonene 2806.43
    1,2-dimethoxyethane 10599.49
    ethyl orthosilicate 1585.93
    tributyl phosphate 1301.18
    diacetone alcohol 5063.51
    N,N-dimethylaniline 1927.64
    acrylonitrile 4951.81
    aniline 3593.97
    1,3-propanediol 3423.01
    bromobenzene 5060.34
    dibromomethane 9751.81
    1,1,2,2-tetrachloroethane 11364.64
    2-methyl-cyclohexyl acetate 3276.07
    tetrabutyl urea 1466.27
    diisobutyl methanol 2311.59
    2-phenylethanol 2581.62
    styrene 2879.68
    dioctyl adipate 2046.53
    dimethyl sulfate 1114.86
    ethyl butyrate 6752.99
    methyl lactate 1196.41
    butyl lactate 2625.02
    diethyl carbonate 2871.29
    propanediol butyl ether 2594.28
    triethyl orthoformate 3443.37
    p-tert-butyltoluene 1321.14
    methyl 4-tert-butylbenzoate 2109.92
    morpholine 16364.01
    tert-butylamine 9633.32
    n-dodecanol 974.99
    dimethoxymethane 4348.48
    ethylene carbonate 4198.82
    cyrene 1525.5
    2-ethoxyethyl acetate 5185.19
    2-ethylhexyl acetate 6987.57
    1,2,4-trichlorobenzene 3861.01
    4-methylpyridine 9044.84
    dibutyl ether 6183.26
    2,6-dimethyl-4-heptanol 2311.59
    DEF 8358.22
    dimethyl isosorbide 3486.08
    tetrachloroethylene 7462.27
    eugenol 1851.05
    triacetin 2927.03
    span 80 2399.02
    1,4-butanediol 1213.23
    1,1-dichloroethane 12642.96
    2-methyl-1-pentanol 5977.93
    methyl formate 1828.55
    2-methyl-1-butanol 8090.7
    n-decane 581.22
    butyronitrile 11359.01
    3,7-dimethyl-1-octanol 2964.27
    1-chlorooctane 2369.14
    1-chlorotetradecane 667.7
    n-nonane 648.85
    undecane 347.97
    tert-butylcyclohexane 1220.83
    cyclooctane 1114.14
    cyclopentanol 6407.03
    tetrahydropyran 21482.48
    tert-amyl methyl ether 8808.83
    2,5,8-trioxanonane 3491.7
    1-hexene 8559.47
    2-isopropoxyethanol 4183.14
    2,2,2-trifluoroethanol 975.02
    methyl butyrate 9316.54

    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