2-Hexanol butanoate

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  • Identifiers

    CAS number
    6963-52-6

    Molecular formula
    C10H20O2

    SMILES
    CCCCC(C)OC(=O)CCC

  • Odor profile

    Fragrance
    Fruity 97.27%
    Apple 67.19%
    Green 62.12%
    Sweet 59.02%
    Pineapple 57.66%
    Banana 57.18%
    Tropical 47.91%
    Pear 45.63%
    Winey 44.97%
    Ripe 43.93%

     

    Flavor
    Fruity 87.03%
    Pineapple 60.95%
    Green 60.3%
    Sweet 50.59%
    Tropical 45.8%
    Apple 45.35%
    Banana 43.58%
    Herbal 43.55%
    Fruit 41.13%
    Ripe 34.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.58 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    190°C

    Flash point

    • 70.75 ˚C est.

  • Synonyms

    • 2-Hexanol butanoate
    • 2-HEXYL BUTYRATE
    • hexan-2-yl butanoate
    • 6963-52-6
    • 2-hexyl butanoate
    • 1-Methylpentyl butanoate
    • SCHEMBL10900230
    • DTXSID901313263
    • NSC53791
    • NSC-53791
    • N,N-Dimethyl-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide

  • Applications

    2-Hexanol butanoate (CAS 6963-52-6) is an ester primarily used as a fragrance ingredient. In perfumery, it contributes fruity and green notes and may help impart longer-lasting aroma in formulations. In flavor applications, it is evaluated for use as a flavor ester in certain products. In cosmetics and personal care, it appears as a fragrance ingredient in items such as lotions, soaps, and shampoos. In household products, it is used as a fragrance additive in cleaners, air fresheners, and laundry products. In industrial manufacturing, it can serve as an intermediate or processing aid in the synthesis of fragrances and flavors and related chemical workups.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8233.85
    methanol 8989.32
    isopropanol 7978.02
    water 1.49
    ethyl acetate 4558.73
    n-propanol 6815.77
    acetone 8220.24
    n-butanol 6539.8
    acetonitrile 5607.16
    DMF 6364.69
    toluene 2203.29
    isobutanol 5801.12
    1,4-dioxane 5896.15
    methyl acetate 3286.53
    THF 8231.79
    2-butanone 4977.38
    n-pentanol 4350.42
    sec-butanol 6800.85
    n-hexane 2766.33
    ethylene glycol 805.7
    NMP 5014.89
    cyclohexane 2917.08
    DMSO 6082.79
    n-butyl acetate 4805.03
    n-octanol 2223.13
    chloroform 12841.4
    n-propyl acetate 2832.96
    acetic acid 5697.56
    dichloromethane 9829.91
    cyclohexanone 8441.93
    propylene glycol 1542.39
    isopropyl acetate 2884.15
    DMAc 3707.74
    2-ethoxyethanol 2741.63
    isopentanol 5599.04
    n-heptane 895.79
    ethyl formate 2953.54
    1,2-dichloroethane 5815.5
    n-hexanol 5200.71
    2-methoxyethanol 4546.22
    isobutyl acetate 1837.53
    tetrachloromethane 2068.33
    n-pentyl acetate 2595.56
    transcutol 6761.69
    n-heptanol 1772.57
    ethylbenzene 1376.87
    MIBK 2601.86
    2-propoxyethanol 4243.2
    tert-butanol 7382.69
    MTBE 5785.43
    2-butoxyethanol 2041.43
    propionic acid 4018.82
    o-xylene 1283.89
    formic acid 1204.58
    diethyl ether 5632.91
    m-xylene 1360.68
    p-xylene 1953.41
    chlorobenzene 3642.74
    dimethyl carbonate 851.56
    n-octane 336.28
    formamide 1353.6
    cyclopentanone 6550.48
    2-pentanone 4673.08
    anisole 1962.19
    cyclopentyl methyl ether 4375.9
    gamma-butyrolactone 6197.56
    1-methoxy-2-propanol 3639.86
    pyridine 6146.97
    3-pentanone 2835.79
    furfural 4316.9
    n-dodecane 219.43
    diethylene glycol 1994.08
    diisopropyl ether 1704.95
    tert-amyl alcohol 6195.27
    acetylacetone 3473.05
    n-hexadecane 258.57
    acetophenone 1788.53
    methyl propionate 2643.85
    isopentyl acetate 3925.93
    trichloroethylene 9780.87
    n-nonanol 1750.0
    cyclohexanol 6625.8
    benzyl alcohol 1851.17
    2-ethylhexanol 2726.01
    isooctanol 1406.53
    dipropyl ether 2726.28
    1,2-dichlorobenzene 2723.18
    ethyl lactate 911.77
    propylene carbonate 3415.95
    n-methylformamide 3310.05
    2-pentanol 4934.18
    n-pentane 1714.18
    1-propoxy-2-propanol 3456.07
    1-methoxy-2-propyl acetate 2398.58
    2-(2-methoxypropoxy) propanol 1626.76
    mesitylene 935.73
    ε-caprolactone 5948.11
    p-cymene 863.69
    epichlorohydrin 5882.45
    1,1,1-trichloroethane 6120.13
    2-aminoethanol 2084.95
    morpholine-4-carbaldehyde 3925.61
    sulfolane 6307.36
    2,2,4-trimethylpentane 547.59
    2-methyltetrahydrofuran 7058.44
    n-hexyl acetate 3752.08
    isooctane 398.9
    2-(2-butoxyethoxy)ethanol 2359.01
    sec-butyl acetate 1888.36
    tert-butyl acetate 2600.86
    decalin 849.3
    glycerin 1422.89
    diglyme 3690.98
    acrylic acid 2904.77
    isopropyl myristate 1157.9
    n-butyric acid 6882.61
    acetyl acetate 2162.32
    di(2-ethylhexyl) phthalate 915.44
    ethyl propionate 2090.1
    nitromethane 5996.43
    1,2-diethoxyethane 3164.91
    benzonitrile 3268.96
    trioctyl phosphate 740.73
    1-bromopropane 5271.18
    gamma-valerolactone 6509.92
    n-decanol 1165.4
    triethyl phosphate 804.68
    4-methyl-2-pentanol 2088.82
    propionitrile 4613.0
    vinylene carbonate 3095.97
    1,1,2-trichlorotrifluoroethane 4032.57
    DMS 1566.69
    cumene 909.2
    2-octanol 1524.82
    2-hexanone 3551.65
    octyl acetate 1490.72
    limonene 1642.33
    1,2-dimethoxyethane 5422.41
    ethyl orthosilicate 845.74
    tributyl phosphate 990.88
    diacetone alcohol 2462.69
    N,N-dimethylaniline 1347.36
    acrylonitrile 4269.5
    aniline 2646.68
    1,3-propanediol 3044.04
    bromobenzene 4081.36
    dibromomethane 8037.88
    1,1,2,2-tetrachloroethane 8617.12
    2-methyl-cyclohexyl acetate 1693.39
    tetrabutyl urea 1223.11
    diisobutyl methanol 1243.4
    2-phenylethanol 1934.0
    styrene 1861.18
    dioctyl adipate 1456.1
    dimethyl sulfate 1314.55
    ethyl butyrate 2209.25
    methyl lactate 1100.23
    butyl lactate 1681.06
    diethyl carbonate 1267.17
    propanediol butyl ether 2244.0
    triethyl orthoformate 1339.06
    p-tert-butyltoluene 802.41
    methyl 4-tert-butylbenzoate 1489.11
    morpholine 7601.18
    tert-butylamine 5260.63
    n-dodecanol 825.0
    dimethoxymethane 2835.0
    ethylene carbonate 2827.47
    cyrene 1238.68
    2-ethoxyethyl acetate 2098.12
    2-ethylhexyl acetate 2812.99
    1,2,4-trichlorobenzene 2841.14
    4-methylpyridine 6133.32
    dibutyl ether 2941.79
    2,6-dimethyl-4-heptanol 1243.4
    DEF 4464.37
    dimethyl isosorbide 2355.54
    tetrachloroethylene 5596.57
    eugenol 1400.74
    triacetin 1931.6
    span 80 1932.72
    1,4-butanediol 1366.2
    1,1-dichloroethane 7486.9
    2-methyl-1-pentanol 3831.33
    methyl formate 2217.29
    2-methyl-1-butanol 5334.06
    n-decane 452.96
    butyronitrile 6423.64
    3,7-dimethyl-1-octanol 2036.78
    1-chlorooctane 1626.19
    1-chlorotetradecane 519.88
    n-nonane 512.82
    undecane 295.57
    tert-butylcyclohexane 770.14
    cyclooctane 667.34
    cyclopentanol 5898.1
    tetrahydropyran 9265.65
    tert-amyl methyl ether 3613.98
    2,5,8-trioxanonane 2393.92
    1-hexene 5755.59
    2-isopropoxyethanol 2052.81
    2,2,2-trifluoroethanol 1163.51
    methyl butyrate 3478.45

    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