5-Methylhexyl acetate

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  • Identifiers

    CAS number
    180348-60-1

    Molecular formula
    C9H18O2

    SMILES
    CC(C)CCCCOC(=O)C

  • Odor profile

    Fragrance
    Fruity 94.26%
    Sweet 81.66%
    Herbal 59.33%
    Green 53.69%
    Banana 52.83%
    Fresh 46.95%
    Apple 44.21%
    Pear 41.5%
    Floral 36.28%
    Woody 34.45%

     

    Flavor
    Bitter 59.24%
    Fruity 57.34%
    Green 54.56%
    Banana 48.87%
    Sweet 48.72%
    Fruit 44.62%
    Herbal 44.21%
    Tropical 41.86%
    Woody 36.03%
    Fresh 32.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    9.03 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    182°C

    Flash point

    • 62.69 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble
    • Insoluble (in ethanol)

  • Synonyms

    • 5-Methylhexyl acetate
    • Isoheptyl acetate
    • Acetic acid, isoheptyl ester
    • FEMA no. 4346
    • 5-Methylhexyl acetate [FHFI]
    • 180348-60-1
    • 72246-17-4
    • 1-Hexanol, 5-methyl-, acetate
    • 1-Hexanol, 5-methyl-, 1-acetate
    • UNII-OL55QJ40C8
    • OL55QJ40C8
    • DTXSID6057584
    • Isoheptyl acetate (combustible liquid, n.o.s.)
    • DTXCID709065
    • CHEBI:179885
    • OOYBITFWBADNKC-UHFFFAOYSA-N
    • DB-253442
    • Q27285714
    • 605-889-4

  • Applications

    5-Methylhexyl acetate (CAS 180348-60-1) is commonly used as an odorant and fragrance ingredient in perfumery and cosmetics, contributing fruity notes to formulations. It may also be used as a flavor ingredient or intermediate in flavor and fragrance applications. In industrial manufacturing, this ester is often employed as a solvent or diluent for coatings, inks and cleaning formulations, and can function as a process solvent or component in adhesive systems. Additionally, it may serve as an intermediate in chemical syntheses and in formulation development for polymer and plastics systems, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2607.97
    methanol 2518.36
    isopropanol 2305.45
    water 0.89
    ethyl acetate 1522.76
    n-propanol 1656.98
    acetone 2522.94
    n-butanol 1591.69
    acetonitrile 1177.56
    DMF 1770.79
    toluene 394.96
    isobutanol 1354.16
    1,4-dioxane 1892.62
    methyl acetate 1164.91
    THF 3018.05
    2-butanone 1588.05
    n-pentanol 1070.83
    sec-butanol 1545.38
    n-hexane 374.71
    ethylene glycol 382.1
    NMP 1570.56
    cyclohexane 259.62
    DMSO 1989.82
    n-butyl acetate 1124.26
    n-octanol 540.47
    chloroform 2604.14
    n-propyl acetate 801.01
    acetic acid 1737.28
    dichloromethane 1943.49
    cyclohexanone 2105.22
    propylene glycol 836.08
    isopropyl acetate 1020.31
    DMAc 1327.6
    2-ethoxyethanol 1115.49
    isopentanol 1428.19
    n-heptane 123.53
    ethyl formate 668.32
    1,2-dichloroethane 1316.49
    n-hexanol 1308.58
    2-methoxyethanol 1944.66
    isobutyl acetate 558.35
    tetrachloromethane 416.87
    n-pentyl acetate 609.83
    transcutol 4073.72
    n-heptanol 435.95
    ethylbenzene 260.42
    MIBK 885.62
    2-propoxyethanol 1609.63
    tert-butanol 2755.88
    MTBE 1997.7
    2-butoxyethanol 735.39
    propionic acid 1270.61
    o-xylene 303.74
    formic acid 415.18
    diethyl ether 1496.48
    m-xylene 377.06
    p-xylene 338.11
    chlorobenzene 625.0
    dimethyl carbonate 243.47
    n-octane 52.73
    formamide 438.41
    cyclopentanone 2064.84
    2-pentanone 1401.91
    anisole 567.49
    cyclopentyl methyl ether 1483.95
    gamma-butyrolactone 1937.19
    1-methoxy-2-propanol 1739.65
    pyridine 1044.64
    3-pentanone 846.51
    furfural 1259.36
    n-dodecane 41.77
    diethylene glycol 1005.96
    diisopropyl ether 482.54
    tert-amyl alcohol 1928.59
    acetylacetone 1318.18
    n-hexadecane 47.52
    acetophenone 496.65
    methyl propionate 918.91
    isopentyl acetate 1010.45
    trichloroethylene 2263.48
    n-nonanol 430.17
    cyclohexanol 1451.23
    benzyl alcohol 505.19
    2-ethylhexanol 656.0
    isooctanol 373.42
    dipropyl ether 715.63
    1,2-dichlorobenzene 551.21
    ethyl lactate 334.57
    propylene carbonate 1015.95
    n-methylformamide 794.98
    2-pentanol 1170.73
    n-pentane 207.92
    1-propoxy-2-propanol 1259.09
    1-methoxy-2-propyl acetate 1052.41
    2-(2-methoxypropoxy) propanol 748.55
    mesitylene 258.94
    ε-caprolactone 1575.9
    p-cymene 193.4
    epichlorohydrin 2028.75
    1,1,1-trichloroethane 1558.7
    2-aminoethanol 876.9
    morpholine-4-carbaldehyde 1529.98
    sulfolane 2174.53
    2,2,4-trimethylpentane 114.09
    2-methyltetrahydrofuran 2446.04
    n-hexyl acetate 1042.05
    isooctane 101.73
    2-(2-butoxyethoxy)ethanol 1144.61
    sec-butyl acetate 605.61
    tert-butyl acetate 1184.59
    decalin 140.84
    glycerin 798.26
    diglyme 1633.43
    acrylic acid 842.14
    isopropyl myristate 334.09
    n-butyric acid 1937.86
    acetyl acetate 734.1
    di(2-ethylhexyl) phthalate 319.12
    ethyl propionate 642.54
    nitromethane 1802.66
    1,2-diethoxyethane 1181.35
    benzonitrile 633.85
    trioctyl phosphate 234.55
    1-bromopropane 1033.88
    gamma-valerolactone 2314.91
    n-decanol 301.51
    triethyl phosphate 243.37
    4-methyl-2-pentanol 654.92
    propionitrile 935.53
    vinylene carbonate 813.78
    1,1,2-trichlorotrifluoroethane 1456.22
    DMS 566.28
    cumene 205.96
    2-octanol 349.03
    2-hexanone 975.01
    octyl acetate 423.87
    limonene 363.05
    1,2-dimethoxyethane 1641.37
    ethyl orthosilicate 256.42
    tributyl phosphate 317.24
    diacetone alcohol 1332.03
    N,N-dimethylaniline 371.36
    acrylonitrile 886.66
    aniline 645.94
    1,3-propanediol 1143.99
    bromobenzene 654.75
    dibromomethane 1530.07
    1,1,2,2-tetrachloroethane 2121.3
    2-methyl-cyclohexyl acetate 538.92
    tetrabutyl urea 361.8
    diisobutyl methanol 358.73
    2-phenylethanol 556.83
    styrene 317.76
    dioctyl adipate 475.94
    dimethyl sulfate 447.9
    ethyl butyrate 632.99
    methyl lactate 494.26
    butyl lactate 514.12
    diethyl carbonate 349.1
    propanediol butyl ether 918.79
    triethyl orthoformate 420.07
    p-tert-butyltoluene 204.79
    methyl 4-tert-butylbenzoate 502.08
    morpholine 2555.33
    tert-butylamine 1660.73
    n-dodecanol 221.49
    dimethoxymethane 907.71
    ethylene carbonate 721.1
    cyrene 575.64
    2-ethoxyethyl acetate 756.73
    2-ethylhexyl acetate 740.77
    1,2,4-trichlorobenzene 680.64
    4-methylpyridine 1183.63
    dibutyl ether 724.98
    2,6-dimethyl-4-heptanol 358.73
    DEF 1227.21
    dimethyl isosorbide 1083.91
    tetrachloroethylene 1248.92
    eugenol 495.07
    triacetin 757.08
    span 80 786.05
    1,4-butanediol 454.89
    1,1-dichloroethane 1762.83
    2-methyl-1-pentanol 941.8
    methyl formate 531.72
    2-methyl-1-butanol 1235.18
    n-decane 76.72
    butyronitrile 1192.6
    3,7-dimethyl-1-octanol 572.95
    1-chlorooctane 340.24
    1-chlorotetradecane 119.74
    n-nonane 81.83
    undecane 54.18
    tert-butylcyclohexane 161.37
    cyclooctane 79.46
    cyclopentanol 1480.82
    tetrahydropyran 2349.41
    tert-amyl methyl ether 1197.45
    2,5,8-trioxanonane 1090.12
    1-hexene 974.08
    2-isopropoxyethanol 887.72
    2,2,2-trifluoroethanol 432.49
    methyl butyrate 893.96

    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