Tridecanoic acid, isobutyl ester

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  • Identifiers

    Molecular formula
    C17H34O2

    SMILES
    CCCCCCCCCCCCC(=O)OCC(C)C

  • Odor profile

    Fatty 73.08%
    Oily 70.38%
    Waxy 67.13%
    Fruity 43.78%
    Winey 40.06%
    Creamy 37.67%
    Cognac 36.33%
    Sweet 32.5%
    Fermented 32.08%
    Dairy 28.49%

    Scent© AI

  • Properties

    XLogP3-AA
    7.1

    Molecular weight
    270.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    317°C

    Flash point est.
    137.68 ˚C

  • Synonyms

    • SCHEMBL2835498
    • Tridecanoic acid, isobutyl ester
    • DBSNEMMWHLXCPX-UHFFFAOYSA-N

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1967.01
    methanol 1271.58
    isopropanol 2630.71
    water 0.04
    ethyl acetate 5447.24
    n-propanol 2137.18
    acetone 4887.93
    n-butanol 2478.31
    acetonitrile 1966.24
    DMF 3202.88
    toluene 1892.18
    isobutanol 2086.66
    1,4-dioxane 3806.7
    methyl acetate 2999.68
    THF 6655.6
    2-butanone 4674.65
    n-pentanol 1671.48
    sec-butanol 2617.62
    n-hexane 1082.71
    ethylene glycol 50.25
    NMP 3243.13
    cyclohexane 2230.58
    DMSO 2737.26
    n-butyl acetate 5186.73
    n-octanol 1142.2
    chloroform 7099.55
    n-propyl acetate 5054.1
    acetic acid 1158.82
    dichloromethane 6759.41
    cyclohexanone 8286.24
    propylene glycol 207.04
    isopropyl acetate 4455.83
    DMAc 3362.76
    2-ethoxyethanol 1883.25
    isopentanol 3013.76
    n-heptane 645.01
    ethyl formate 2055.71
    1,2-dichloroethane 5278.69
    n-hexanol 1700.11
    2-methoxyethanol 2181.06
    isobutyl acetate 3071.01
    tetrachloromethane 1506.36
    n-pentyl acetate 4026.62
    transcutol 6322.58
    n-heptanol 1078.74
    ethylbenzene 1290.23
    MIBK 3573.8
    2-propoxyethanol 2242.06
    tert-butanol 3480.21
    MTBE 5617.54
    2-butoxyethanol 1894.75
    propionic acid 1357.76
    o-xylene 1347.89
    formic acid 122.41
    diethyl ether 4734.59
    m-xylene 1336.2
    p-xylene 1896.15
    chlorobenzene 2581.22
    dimethyl carbonate 574.37
    n-octane 275.13
    formamide 264.84
    cyclopentanone 5834.43
    2-pentanone 5272.92
    anisole 1958.22
    cyclopentyl methyl ether 4323.87
    gamma-butyrolactone 4661.08
    1-methoxy-2-propanol 2369.45
    pyridine 4005.85
    3-pentanone 3153.0
    furfural 3096.59
    n-dodecane 134.71
    diethylene glycol 664.76
    diisopropyl ether 1922.58
    tert-amyl alcohol 3100.98
    acetylacetone 4047.24
    n-hexadecane 168.89
    acetophenone 2021.03
    methyl propionate 2741.3
    isopentyl acetate 4856.04
    trichloroethylene 8074.98
    n-nonanol 1024.6
    cyclohexanol 3416.07
    benzyl alcohol 1193.41
    2-ethylhexanol 1664.02
    isooctanol 1133.12
    dipropyl ether 3182.67
    1,2-dichlorobenzene 2564.91
    ethyl lactate 974.39
    propylene carbonate 3010.15
    n-methylformamide 1217.76
    2-pentanol 2423.72
    n-pentane 642.49
    1-propoxy-2-propanol 2560.73
    1-methoxy-2-propyl acetate 3017.88
    2-(2-methoxypropoxy) propanol 1349.57
    mesitylene 951.73
    ε-caprolactone 6201.32
    p-cymene 890.17
    epichlorohydrin 5679.16
    1,1,1-trichloroethane 6291.92
    2-aminoethanol 279.73
    morpholine-4-carbaldehyde 3237.21
    sulfolane 4567.41
    2,2,4-trimethylpentane 371.98
    2-methyltetrahydrofuran 6370.65
    n-hexyl acetate 3937.47
    isooctane 283.0
    2-(2-butoxyethoxy)ethanol 1957.08
    sec-butyl acetate 3845.25
    tert-butyl acetate 4456.29
    decalin 703.03
    glycerin 230.61
    diglyme 4347.02
    acrylic acid 690.52
    isopropyl myristate 1228.15
    n-butyric acid 3956.16
    acetyl acetate 2421.46
    di(2-ethylhexyl) phthalate 742.29
    ethyl propionate 3802.6
    nitromethane 2636.32
    1,2-diethoxyethane 3914.65
    benzonitrile 2260.44
    trioctyl phosphate 623.61
    1-bromopropane 4319.51
    gamma-valerolactone 6657.19
    n-decanol 653.2
    triethyl phosphate 1039.53
    4-methyl-2-pentanol 1547.57
    propionitrile 2362.34
    vinylene carbonate 2203.15
    1,1,2-trichlorotrifluoroethane 2542.84
    DMS 1620.6
    cumene 880.49
    2-octanol 1074.28
    2-hexanone 4193.29
    octyl acetate 1420.17
    limonene 1716.71
    1,2-dimethoxyethane 5130.35
    ethyl orthosilicate 1107.94
    tributyl phosphate 877.86
    diacetone alcohol 2920.68
    N,N-dimethylaniline 1289.78
    acrylonitrile 1928.01
    aniline 1561.32
    1,3-propanediol 817.23
    bromobenzene 3117.68
    dibromomethane 5017.2
    1,1,2,2-tetrachloroethane 7400.27
    2-methyl-cyclohexyl acetate 2226.66
    tetrabutyl urea 1155.88
    diisobutyl methanol 1114.42
    2-phenylethanol 1185.88
    styrene 1596.96
    dioctyl adipate 1568.61
    dimethyl sulfate 859.82
    ethyl butyrate 3924.79
    methyl lactate 683.9
    butyl lactate 1881.54
    diethyl carbonate 1760.92
    propanediol butyl ether 1325.91
    triethyl orthoformate 2270.01
    p-tert-butyltoluene 794.22
    methyl 4-tert-butylbenzoate 1680.1
    morpholine 5389.29
    tert-butylamine 2404.9
    n-dodecanol 465.2
    dimethoxymethane 2149.79
    ethylene carbonate 2434.43
    cyrene 1040.41
    2-ethoxyethyl acetate 3163.42
    2-ethylhexyl acetate 3751.45
    1,2,4-trichlorobenzene 2607.97
    4-methylpyridine 4678.31
    dibutyl ether 3373.41
    2,6-dimethyl-4-heptanol 1114.42
    DEF 4762.68
    dimethyl isosorbide 2296.97
    tetrachloroethylene 4461.38
    eugenol 1316.5
    triacetin 2374.64
    span 80 1405.56
    1,4-butanediol 338.41
    1,1-dichloroethane 6194.13
    2-methyl-1-pentanol 1831.74
    methyl formate 783.59
    2-methyl-1-butanol 2389.07
    n-decane 323.01
    butyronitrile 3559.15
    3,7-dimethyl-1-octanol 1405.74
    1-chlorooctane 1374.91
    1-chlorotetradecane 410.98
    n-nonane 348.96
    undecane 191.32
    tert-butylcyclohexane 575.88
    cyclooctane 561.79
    cyclopentanol 2738.71
    tetrahydropyran 7729.83
    tert-amyl methyl ether 3564.02
    2,5,8-trioxanonane 2181.28
    1-hexene 2738.2
    2-isopropoxyethanol 1789.28
    2,2,2-trifluoroethanol 325.58
    methyl butyrate 5638.7

    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