Dodecyl 3-methylbutanoate

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  • Identifiers

    CAS number
    6938-56-3

    Molecular formula
    C17H34O2

    SMILES
    CCCCCCCCCCCCOC(=O)CC(C)C

  • Odor profile

    Fragrance
    Fruity 74.0%
    Oily 70.47%
    Fatty 63.39%
    Waxy 58.99%
    Winey 47.81%
    Cognac 44.29%
    Floral 40.83%
    Rose 38.44%
    Brandy 37.55%
    Sweet 35.08%

     

    Flavor
    Waxy 62.35%
    Oily 57.0%
    Soapy 43.56%
    Fruity 42.25%
    Fatty 41.28%
    Floral 40.16%
    Mild 40.07%
    Sweet 35.68%
    Coconut 32.6%
    Creamy 32.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.8

    pKa est.
    6.88 (neutral)

    Molecular weight
    270.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    318°C

    Flash point

    • 135.47 ˚C est.

  • Synonyms

    • dodecyl 3-methylbutanoate
    • 6938-56-3
    • NSC53980
    • Butanoic acid,3-methyl-, dodecyl ester
    • Isovaleric acid, dodecyl ester
    • DODECYL 3-METHYLBUTYRATE
    • SCHEMBL17891951
    • DTXSID40288062
    • DEHIFZZMFPRYNH-UHFFFAOYSA-N
    • NSC-53980
    • DS-007360
    • Q63392604

  • Applications

    Dodecyl 3-methylbutanoate (CAS 6938-56-3) is used as a fragrance ingredient and solvent in perfumery and cosmetics, contributing aroma notes and aiding odor delivery in formulations. It is also employed as a fragrance component and carrier in household detergents and cleaners. In industrial manufacturing, the ester can serve as a processing solvent for coatings and inks and may function as an intermediate in organic synthesis. In polymers and plastics, it may act as a plasticizer or processing aid to improve flexibility and processing characteristics. Use is typically governed by regulatory and formulation specifications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3919.47
    methanol 2717.36
    isopropanol 5161.06
    water 0.08
    ethyl acetate 7101.17
    n-propanol 4373.6
    acetone 9408.88
    n-butanol 4535.64
    acetonitrile 3297.43
    DMF 5456.49
    toluene 2522.23
    isobutanol 4172.42
    1,4-dioxane 5883.23
    methyl acetate 4202.99
    THF 11233.68
    2-butanone 7142.78
    n-pentanol 2727.6
    sec-butanol 4916.61
    n-hexane 2110.1
    ethylene glycol 113.55
    NMP 5642.5
    cyclohexane 4702.41
    DMSO 5010.69
    n-butyl acetate 6203.47
    n-octanol 1667.78
    chloroform 11680.05
    n-propyl acetate 6120.03
    acetic acid 2440.2
    dichloromethane 10651.33
    cyclohexanone 14638.31
    propylene glycol 461.56
    isopropyl acetate 5690.32
    DMAc 4505.64
    2-ethoxyethanol 2442.08
    isopentanol 4671.18
    n-heptane 1059.99
    ethyl formate 3014.59
    1,2-dichloroethane 8569.85
    n-hexanol 2520.26
    2-methoxyethanol 3675.54
    isobutyl acetate 3611.6
    tetrachloromethane 2530.16
    n-pentyl acetate 4934.47
    transcutol 7865.47
    n-heptanol 1455.3
    ethylbenzene 1553.12
    MIBK 4879.48
    2-propoxyethanol 3014.12
    tert-butanol 6007.39
    MTBE 7728.22
    2-butoxyethanol 2344.97
    propionic acid 2636.44
    o-xylene 1697.6
    formic acid 262.24
    diethyl ether 7035.77
    m-xylene 1639.61
    p-xylene 2351.55
    chlorobenzene 3904.6
    dimethyl carbonate 860.05
    n-octane 410.68
    formamide 563.02
    cyclopentanone 10360.58
    2-pentanone 7997.05
    anisole 2263.76
    cyclopentyl methyl ether 7228.63
    gamma-butyrolactone 7864.48
    1-methoxy-2-propanol 3820.67
    pyridine 6363.57
    3-pentanone 4680.53
    furfural 4708.45
    n-dodecane 189.63
    diethylene glycol 996.45
    diisopropyl ether 2636.66
    tert-amyl alcohol 5147.0
    acetylacetone 5758.28
    n-hexadecane 237.0
    acetophenone 2362.75
    methyl propionate 3870.78
    isopentyl acetate 5604.2
    trichloroethylene 12011.45
    n-nonanol 1457.46
    cyclohexanol 6395.93
    benzyl alcohol 1545.58
    2-ethylhexanol 2248.09
    isooctanol 1501.41
    dipropyl ether 4242.88
    1,2-dichlorobenzene 3518.96
    ethyl lactate 1304.84
    propylene carbonate 4661.56
    n-methylformamide 2261.21
    2-pentanol 4100.41
    n-pentane 1425.57
    1-propoxy-2-propanol 3368.54
    1-methoxy-2-propyl acetate 3617.96
    2-(2-methoxypropoxy) propanol 1569.23
    mesitylene 1240.8
    ε-caprolactone 9271.47
    p-cymene 1057.06
    epichlorohydrin 8492.23
    1,1,1-trichloroethane 9399.21
    2-aminoethanol 644.59
    morpholine-4-carbaldehyde 4692.19
    sulfolane 8041.15
    2,2,4-trimethylpentane 579.94
    2-methyltetrahydrofuran 10506.11
    n-hexyl acetate 5243.87
    isooctane 431.94
    2-(2-butoxyethoxy)ethanol 2425.28
    sec-butyl acetate 4423.93
    tert-butyl acetate 5685.69
    decalin 1068.56
    glycerin 444.18
    diglyme 5180.37
    acrylic acid 1369.44
    isopropyl myristate 1597.23
    n-butyric acid 6760.44
    acetyl acetate 3156.25
    di(2-ethylhexyl) phthalate 934.06
    ethyl propionate 4484.94
    nitromethane 4465.25
    1,2-diethoxyethane 4685.34
    benzonitrile 2905.87
    trioctyl phosphate 807.17
    1-bromopropane 6974.46
    gamma-valerolactone 10682.82
    n-decanol 926.98
    triethyl phosphate 1242.52
    4-methyl-2-pentanol 2204.25
    propionitrile 3636.65
    vinylene carbonate 3342.07
    1,1,2-trichlorotrifluoroethane 3913.37
    DMS 2143.94
    cumene 1045.94
    2-octanol 1489.08
    2-hexanone 5493.3
    octyl acetate 1877.96
    limonene 2300.79
    1,2-dimethoxyethane 6314.4
    ethyl orthosilicate 1301.8
    tributyl phosphate 1117.3
    diacetone alcohol 4076.57
    N,N-dimethylaniline 1544.83
    acrylonitrile 2901.5
    aniline 2380.63
    1,3-propanediol 1656.69
    bromobenzene 4574.65
    dibromomethane 8419.27
    1,1,2,2-tetrachloroethane 11108.86
    2-methyl-cyclohexyl acetate 2679.4
    tetrabutyl urea 1518.98
    diisobutyl methanol 1469.72
    2-phenylethanol 1515.67
    styrene 1939.54
    dioctyl adipate 2007.25
    dimethyl sulfate 1330.21
    ethyl butyrate 4572.44
    methyl lactate 1126.82
    butyl lactate 2453.59
    diethyl carbonate 2073.55
    propanediol butyl ether 1866.96
    triethyl orthoformate 2670.83
    p-tert-butyltoluene 982.04
    methyl 4-tert-butylbenzoate 2050.87
    morpholine 8814.06
    tert-butylamine 4429.97
    n-dodecanol 663.86
    dimethoxymethane 3219.77
    ethylene carbonate 3692.56
    cyrene 1327.45
    2-ethoxyethyl acetate 3743.16
    2-ethylhexyl acetate 4320.92
    1,2,4-trichlorobenzene 3698.09
    4-methylpyridine 6551.87
    dibutyl ether 4573.49
    2,6-dimethyl-4-heptanol 1469.72
    DEF 6748.79
    dimethyl isosorbide 2851.47
    tetrachloroethylene 6941.18
    eugenol 1524.79
    triacetin 2976.13
    span 80 1925.32
    1,4-butanediol 574.42
    1,1-dichloroethane 9900.51
    2-methyl-1-pentanol 2613.42
    methyl formate 1367.15
    2-methyl-1-butanol 4019.23
    n-decane 466.41
    butyronitrile 5296.06
    3,7-dimethyl-1-octanol 1827.32
    1-chlorooctane 1988.97
    1-chlorotetradecane 568.79
    n-nonane 522.11
    undecane 269.19
    tert-butylcyclohexane 818.22
    cyclooctane 1040.52
    cyclopentanol 5712.44
    tetrahydropyran 13062.71
    tert-amyl methyl ether 4698.62
    2,5,8-trioxanonane 2520.21
    1-hexene 4480.17
    2-isopropoxyethanol 2205.07
    2,2,2-trifluoroethanol 688.75
    methyl butyrate 6790.39

    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