Nonanoic acid, pentyl ester

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  • Identifiers

    CAS number
    61531-45-1

    Molecular formula
    C14H28O2

    SMILES
    CCCCCCCCC(=O)OCCCCC

  • Odor profile

    Fragrance
    Fruity 87.59%
    Oily 75.68%
    Winey 72.26%
    Cognac 62.07%
    Fatty 61.86%
    Green 57.04%
    Waxy 50.31%
    Sweet 49.73%
    Floral 48.67%
    Herbal 45.44%

     

    Flavor
    Fruity 68.93%
    Waxy 67.97%
    Sweet 56.63%
    Green 50.13%
    Soapy 46.91%
    Oily 46.86%
    Floral 42.64%
    Wine 40.03%
    Fatty 38.47%
    Clean 38.04%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.52 (neutral)

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point

    • 118.08 ˚C est.

  • Synonyms

    • Amyl nonanoate
    • Pentyl nonanoate
    • Amyl pelargonate
    • 61531-45-1
    • Pentyl nonan-1-oate
    • Nonanoic acid, pentyl ester
    • EINECS 262-831-7
    • AI3-33591
    • Pentyl nonanoate #
    • SCHEMBL2397146
    • DTXSID4069478
    • DB-321351
    • NS00034715
    • Q63392757

  • Applications

    Pentyl nonanoate (nonanoic acid, pentyl ester; CAS 61531-45-1) is primarily used as a fragrance ingredient in perfumery and cosmetics, providing fruity notes; it may also function as a flavor/aroma additive in select food and beverage applications where permitted by regulations; it can act as a processing aid or solvent during fragrance and cosmetic formulation; it is used as a fragrance component in household products such as air fresheners and detergents; and it may serve as an intermediate in organic synthesis to prepare other pelargonate esters for fragrance materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8943.67
    methanol 8983.1
    isopropanol 9232.46
    water 0.09
    ethyl acetate 13206.93
    n-propanol 8141.46
    acetone 20567.96
    n-butanol 7806.97
    acetonitrile 9025.67
    DMF 11712.24
    toluene 4395.61
    isobutanol 6966.31
    1,4-dioxane 10078.82
    methyl acetate 7673.05
    THF 14526.38
    2-butanone 12867.77
    n-pentanol 4803.31
    sec-butanol 7885.57
    n-hexane 3626.49
    ethylene glycol 365.42
    NMP 8348.85
    cyclohexane 5224.27
    DMSO 12656.12
    n-butyl acetate 10633.45
    n-octanol 1998.76
    chloroform 15012.4
    n-propyl acetate 9436.57
    acetic acid 4813.18
    dichloromethane 16020.5
    cyclohexanone 19472.27
    propylene glycol 888.54
    isopropyl acetate 8853.48
    DMAc 7373.25
    2-ethoxyethanol 4451.29
    isopentanol 7356.7
    n-heptane 1201.01
    ethyl formate 5105.87
    1,2-dichloroethane 13835.54
    n-hexanol 4406.52
    2-methoxyethanol 7084.99
    isobutyl acetate 4830.58
    tetrachloromethane 3131.32
    n-pentyl acetate 6093.23
    transcutol 13390.53
    n-heptanol 1905.65
    ethylbenzene 2478.19
    MIBK 6525.79
    2-propoxyethanol 5152.6
    tert-butanol 9921.96
    MTBE 13500.98
    2-butoxyethanol 3253.51
    propionic acid 4579.09
    o-xylene 2464.79
    formic acid 743.8
    diethyl ether 14385.94
    m-xylene 2562.4
    p-xylene 3413.37
    chlorobenzene 5833.16
    dimethyl carbonate 1489.95
    n-octane 409.42
    formamide 1630.25
    cyclopentanone 14165.36
    2-pentanone 13543.07
    anisole 3698.08
    cyclopentyl methyl ether 10042.01
    gamma-butyrolactone 11264.36
    1-methoxy-2-propanol 5950.88
    pyridine 11834.45
    3-pentanone 7718.82
    furfural 7264.09
    n-dodecane 188.03
    diethylene glycol 2087.85
    diisopropyl ether 3882.35
    tert-amyl alcohol 8196.48
    acetylacetone 9228.97
    n-hexadecane 235.86
    acetophenone 3518.77
    methyl propionate 6589.41
    isopentyl acetate 8426.35
    trichloroethylene 18973.85
    n-nonanol 1655.34
    cyclohexanol 9319.47
    benzyl alcohol 2507.31
    2-ethylhexanol 3384.06
    isooctanol 1759.24
    dipropyl ether 6121.22
    1,2-dichlorobenzene 4804.73
    ethyl lactate 1775.37
    propylene carbonate 5845.9
    n-methylformamide 5217.49
    2-pentanol 6473.71
    n-pentane 2055.02
    1-propoxy-2-propanol 5219.45
    1-methoxy-2-propyl acetate 5421.83
    2-(2-methoxypropoxy) propanol 2209.47
    mesitylene 1712.81
    ε-caprolactone 12513.94
    p-cymene 1301.77
    epichlorohydrin 12144.39
    1,1,1-trichloroethane 12797.61
    2-aminoethanol 1520.76
    morpholine-4-carbaldehyde 6975.8
    sulfolane 10971.99
    2,2,4-trimethylpentane 655.19
    2-methyltetrahydrofuran 15575.52
    n-hexyl acetate 6567.35
    isooctane 521.6
    2-(2-butoxyethoxy)ethanol 3477.78
    sec-butyl acetate 6126.8
    tert-butyl acetate 7688.71
    decalin 1309.99
    glycerin 956.31
    diglyme 7310.83
    acrylic acid 2651.37
    isopropyl myristate 1688.86
    n-butyric acid 10326.89
    acetyl acetate 5150.12
    di(2-ethylhexyl) phthalate 1146.68
    ethyl propionate 7223.09
    nitromethane 9870.0
    1,2-diethoxyethane 8342.0
    benzonitrile 4836.04
    trioctyl phosphate 929.69
    1-bromopropane 11229.51
    gamma-valerolactone 14149.03
    n-decanol 1017.63
    triethyl phosphate 1575.51
    4-methyl-2-pentanol 2993.85
    propionitrile 7520.47
    vinylene carbonate 4767.84
    1,1,2-trichlorotrifluoroethane 6245.1
    DMS 2951.84
    cumene 1469.6
    2-octanol 1764.29
    2-hexanone 8686.74
    octyl acetate 2043.71
    limonene 2709.33
    1,2-dimethoxyethane 10359.44
    ethyl orthosilicate 1681.7
    tributyl phosphate 1389.35
    diacetone alcohol 5496.34
    N,N-dimethylaniline 2295.98
    acrylonitrile 6696.2
    aniline 4454.71
    1,3-propanediol 3216.67
    bromobenzene 7024.88
    dibromomethane 12448.72
    1,1,2,2-tetrachloroethane 15884.71
    2-methyl-cyclohexyl acetate 3256.71
    tetrabutyl urea 1786.0
    diisobutyl methanol 1871.74
    2-phenylethanol 2483.25
    styrene 3533.17
    dioctyl adipate 2257.41
    dimethyl sulfate 2164.45
    ethyl butyrate 6373.2
    methyl lactate 1699.25
    butyl lactate 3040.3
    diethyl carbonate 2895.33
    propanediol butyl ether 2502.13
    triethyl orthoformate 3352.28
    p-tert-butyltoluene 1209.24
    methyl 4-tert-butylbenzoate 2405.35
    morpholine 15006.74
    tert-butylamine 7052.03
    n-dodecanol 715.76
    dimethoxymethane 5870.23
    ethylene carbonate 4978.12
    cyrene 1625.86
    2-ethoxyethyl acetate 5250.3
    2-ethylhexyl acetate 6434.43
    1,2,4-trichlorobenzene 4965.44
    4-methylpyridine 11549.25
    dibutyl ether 6153.7
    2,6-dimethyl-4-heptanol 1871.74
    DEF 12037.63
    dimethyl isosorbide 3701.65
    tetrachloroethylene 10281.86
    eugenol 2035.99
    triacetin 3536.82
    span 80 2367.33
    1,4-butanediol 1133.77
    1,1-dichloroethane 14547.44
    2-methyl-1-pentanol 4306.39
    methyl formate 2901.92
    2-methyl-1-butanol 6508.58
    n-decane 460.68
    butyronitrile 9895.67
    3,7-dimethyl-1-octanol 2180.18
    1-chlorooctane 2140.06
    1-chlorotetradecane 572.96
    n-nonane 516.7
    undecane 268.81
    tert-butylcyclohexane 1020.81
    cyclooctane 1090.44
    cyclopentanol 7752.75
    tetrahydropyran 20780.8
    tert-amyl methyl ether 7742.65
    2,5,8-trioxanonane 3724.11
    1-hexene 8808.05
    2-isopropoxyethanol 3666.08
    2,2,2-trifluoroethanol 1181.46
    methyl butyrate 10746.58

    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