Hexyl 2-methylpentanoate

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  • Identifiers

    CAS number
    5448-59-9

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCOC(=O)C(C)CCC

  • Odor profile

    Fruity 91.12%
    Green 68.16%
    Herbal 65.0%
    Oily 61.24%
    Apple 60.79%
    Fatty 53.6%
    Winey 51.38%
    Waxy 46.18%
    Floral 45.59%
    Sweet 44.84%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    233°C

    Flash point est.
    94.79 ˚C

  • Synonyms

    • 5448-59-9
    • hexyl 2-methylpentanoate
    • Pentanoic acid, 2-methyl, hexyl ester
    • NSC17907
    • SCHEMBL7224662
    • DTXSID60280669
    • AHCHETIYFJZLHR-UHFFFAOYSA-N
    • NSC-17907

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15850.52
    methanol 16529.34
    isopropanol 14106.82
    water 0.54
    ethyl acetate 17278.13
    n-propanol 12739.8
    acetone 20953.95
    n-butanol 12620.76
    acetonitrile 16734.02
    DMF 11761.74
    toluene 5433.1
    isobutanol 11214.96
    1,4-dioxane 13530.57
    methyl acetate 10584.5
    THF 14374.57
    2-butanone 14880.09
    n-pentanol 8116.21
    sec-butanol 12767.79
    n-hexane 3998.84
    ethylene glycol 679.94
    NMP 7623.44
    cyclohexane 5428.17
    DMSO 9050.45
    n-butyl acetate 16703.71
    n-octanol 3694.87
    chloroform 22373.72
    n-propyl acetate 11004.46
    acetic acid 8080.41
    dichloromethane 21564.76
    cyclohexanone 19516.1
    propylene glycol 1390.18
    isopropyl acetate 11198.51
    DMAc 7447.81
    2-ethoxyethanol 6349.87
    isopentanol 12191.64
    n-heptane 1557.78
    ethyl formate 8551.59
    1,2-dichloroethane 16206.26
    n-hexanol 8716.02
    2-methoxyethanol 9220.92
    isobutyl acetate 6085.82
    tetrachloromethane 4704.47
    n-pentyl acetate 7970.57
    transcutol 16693.58
    n-heptanol 3494.37
    ethylbenzene 3347.45
    MIBK 7494.87
    2-propoxyethanol 8516.58
    tert-butanol 15541.31
    MTBE 19566.51
    2-butoxyethanol 4815.74
    propionic acid 6570.5
    o-xylene 3044.34
    formic acid 1493.18
    diethyl ether 18872.54
    m-xylene 3140.39
    p-xylene 4648.72
    chlorobenzene 8144.56
    dimethyl carbonate 1810.92
    n-octane 662.19
    formamide 2444.65
    cyclopentanone 13103.47
    2-pentanone 14248.49
    anisole 4878.32
    cyclopentyl methyl ether 9623.36
    gamma-butyrolactone 11636.6
    1-methoxy-2-propanol 6981.41
    pyridine 14300.24
    3-pentanone 8137.18
    furfural 8307.12
    n-dodecane 343.73
    diethylene glycol 3277.41
    diisopropyl ether 5200.74
    tert-amyl alcohol 13508.19
    acetylacetone 9646.64
    n-hexadecane 418.61
    acetophenone 4314.59
    methyl propionate 7837.81
    isopentyl acetate 13100.32
    trichloroethylene 24516.25
    n-nonanol 2904.94
    cyclohexanol 11728.13
    benzyl alcohol 3547.87
    2-ethylhexanol 5818.67
    isooctanol 3098.82
    dipropyl ether 7527.6
    1,2-dichlorobenzene 6155.75
    ethyl lactate 1980.63
    propylene carbonate 6754.36
    n-methylformamide 6457.08
    2-pentanol 10576.94
    n-pentane 2717.07
    1-propoxy-2-propanol 7380.15
    1-methoxy-2-propyl acetate 6828.14
    2-(2-methoxypropoxy) propanol 2854.22
    mesitylene 2105.35
    ε-caprolactone 14481.97
    p-cymene 1938.04
    epichlorohydrin 14921.75
    1,1,1-trichloroethane 16304.37
    2-aminoethanol 2517.69
    morpholine-4-carbaldehyde 7492.53
    sulfolane 8748.12
    2,2,4-trimethylpentane 1049.0
    2-methyltetrahydrofuran 15455.15
    n-hexyl acetate 8444.3
    isooctane 874.17
    2-(2-butoxyethoxy)ethanol 4451.35
    sec-butyl acetate 7427.83
    tert-butyl acetate 8689.48
    decalin 1627.06
    glycerin 1352.6
    diglyme 8772.77
    acrylic acid 3942.21
    isopropyl myristate 2330.43
    n-butyric acid 14410.39
    acetyl acetate 6672.21
    di(2-ethylhexyl) phthalate 1534.61
    ethyl propionate 7697.95
    nitromethane 13067.44
    1,2-diethoxyethane 11419.25
    benzonitrile 7475.48
    trioctyl phosphate 1255.46
    1-bromopropane 13276.09
    gamma-valerolactone 14300.86
    n-decanol 1834.18
    triethyl phosphate 1815.94
    4-methyl-2-pentanol 4828.37
    propionitrile 12669.46
    vinylene carbonate 5940.97
    1,1,2-trichlorotrifluoroethane 7122.57
    DMS 3482.89
    cumene 2112.08
    2-octanol 3028.8
    2-hexanone 9804.09
    octyl acetate 2794.62
    limonene 3686.29
    1,2-dimethoxyethane 13526.97
    ethyl orthosilicate 2015.46
    tributyl phosphate 1824.49
    diacetone alcohol 5747.29
    N,N-dimethylaniline 2909.66
    acrylonitrile 10985.02
    aniline 5567.8
    1,3-propanediol 4932.63
    bromobenzene 9058.7
    dibromomethane 16245.66
    1,1,2,2-tetrachloroethane 18892.5
    2-methyl-cyclohexyl acetate 3994.61
    tetrabutyl urea 2143.97
    diisobutyl methanol 2814.44
    2-phenylethanol 3912.54
    styrene 4607.22
    dioctyl adipate 2626.16
    dimethyl sulfate 2107.34
    ethyl butyrate 7881.82
    methyl lactate 1872.48
    butyl lactate 3735.45
    diethyl carbonate 3721.26
    propanediol butyl ether 3463.28
    triethyl orthoformate 3969.16
    p-tert-butyltoluene 1758.26
    methyl 4-tert-butylbenzoate 2831.97
    morpholine 18074.78
    tert-butylamine 11703.59
    n-dodecanol 1266.25
    dimethoxymethane 6774.75
    ethylene carbonate 6155.36
    cyrene 1928.21
    2-ethoxyethyl acetate 6811.98
    2-ethylhexyl acetate 9270.32
    1,2,4-trichlorobenzene 5966.68
    4-methylpyridine 14770.47
    dibutyl ether 7474.48
    2,6-dimethyl-4-heptanol 2814.44
    DEF 12715.96
    dimethyl isosorbide 4348.48
    tetrachloroethylene 12462.87
    eugenol 2658.52
    triacetin 3595.9
    span 80 2983.06
    1,4-butanediol 2041.45
    1,1-dichloroethane 19702.41
    2-methyl-1-pentanol 7659.67
    methyl formate 4139.47
    2-methyl-1-butanol 10935.93
    n-decane 780.83
    butyronitrile 17405.33
    3,7-dimethyl-1-octanol 3747.27
    1-chlorooctane 3181.01
    1-chlorotetradecane 894.06
    n-nonane 880.87
    undecane 478.47
    tert-butylcyclohexane 1452.34
    cyclooctane 1219.12
    cyclopentanol 8838.44
    tetrahydropyran 22503.09
    tert-amyl methyl ether 10685.79
    2,5,8-trioxanonane 4414.64
    1-hexene 10710.65
    2-isopropoxyethanol 5046.47
    2,2,2-trifluoroethanol 1770.62
    methyl butyrate 12567.66

    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