1-Methylhexyl acetate

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  • Identifiers

    CAS number
    5921-82-4

    Molecular formula
    C9H18O2

    SMILES
    CCCCCC(C)OC(=O)C

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1039.0

  • Odor profile

    Fruity 93.92%
    Green 75.75%
    Sweet 55.97%
    Banana 54.01%
    Herbal 53.57%
    Pear 50.61%
    Floral 49.79%
    Waxy 49.65%
    Fresh 47.47%
    Apple 47.45%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    175°C

    Flash point est.
    61.11 ˚C

  • Synonyms

    • 1-Methylhexyl acetate
    • 2-Heptyl acetate
    • heptan-2-yl acetate
    • 5921-82-4
    • 2-Heptanol, acetate
    • 2XQ2C7T25A
    • Hept-2-yl ethanoate
    • EINECS 227-647-3
    • AI3-33695
    • DTXSID60863653
    • 2-Acetate 2-Heptanol
    • sec-heptyl acetate
    • 2-Heptyl acetic acid
    • UNII-2XQ2C7T25A
    • (A+-)-2-Heptanol acetate
    • (+/-)-2-Heptanol acetate
    • SCHEMBL1301645
    • DTXCID60812242
    • DB-363705
    • A8470
    • NS00047310

  • Applications

    1-Methylhexyl acetate (CAS 5921-82-4) is a fruity-green acetate ester used as a fragrance ingredient (adding fruity/green notes, acting as a carrier and volatility modifier) in fine fragrance, personal care, household cleaners and air-care; as a medium-evaporation solvent for nitrocellulose, acrylic and polyester resins in paints, varnishes, printing inks and adhesives to improve solvency, flow/leveling and open time; as a coupling solvent in solvent-borne inks for gravure and flexographic printing; in light industrial cleaners and degreasers, as a diluent for candle/air-care fragrance concentrates, and as a process solvent or intermediate/diluent in organic formulations and, where allowed by local regulations, as a flavor adjunct at very low use levels.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5696.67
    methanol 7016.54
    isopropanol 4658.83
    water 2.2
    ethyl acetate 2532.08
    n-propanol 3985.94
    acetone 4615.46
    n-butanol 3610.76
    acetonitrile 2976.66
    DMF 3530.63
    toluene 1099.06
    isobutanol 2976.02
    1,4-dioxane 3982.23
    methyl acetate 1926.08
    THF 5479.35
    2-butanone 2554.11
    n-pentanol 2220.62
    sec-butanol 3397.05
    n-hexane 1151.27
    ethylene glycol 765.33
    NMP 3003.18
    cyclohexane 1100.34
    DMSO 3654.98
    n-butyl acetate 2005.1
    n-octanol 989.05
    chloroform 5461.59
    n-propyl acetate 1285.2
    acetic acid 3612.69
    dichloromethane 4107.91
    cyclohexanone 4099.59
    propylene glycol 1350.27
    isopropyl acetate 1567.14
    DMAc 2290.06
    2-ethoxyethanol 1764.96
    isopentanol 2802.77
    n-heptane 372.32
    ethyl formate 1386.84
    1,2-dichloroethane 2484.44
    n-hexanol 2691.79
    2-methoxyethanol 3365.13
    isobutyl acetate 807.17
    tetrachloromethane 917.17
    n-pentyl acetate 1129.06
    transcutol 4923.23
    n-heptanol 779.44
    ethylbenzene 571.03
    MIBK 1301.81
    2-propoxyethanol 2761.32
    tert-butanol 4525.22
    MTBE 3207.69
    2-butoxyethanol 1081.41
    propionic acid 2450.87
    o-xylene 614.87
    formic acid 937.04
    diethyl ether 3286.62
    m-xylene 746.73
    p-xylene 734.78
    chlorobenzene 1430.83
    dimethyl carbonate 434.34
    n-octane 123.84
    formamide 968.94
    cyclopentanone 3496.36
    2-pentanone 2422.02
    anisole 921.05
    cyclopentyl methyl ether 2812.28
    gamma-butyrolactone 3320.97
    1-methoxy-2-propanol 2594.71
    pyridine 2582.98
    3-pentanone 1510.23
    furfural 2164.97
    n-dodecane 84.66
    diethylene glycol 1517.37
    diisopropyl ether 893.52
    tert-amyl alcohol 3461.93
    acetylacetone 1974.97
    n-hexadecane 96.31
    acetophenone 760.76
    methyl propionate 1553.49
    isopentyl acetate 1673.73
    trichloroethylene 3969.76
    n-nonanol 775.43
    cyclohexanol 3390.59
    benzyl alcohol 894.07
    2-ethylhexanol 1290.43
    isooctanol 617.32
    dipropyl ether 1348.97
    1,2-dichlorobenzene 1054.3
    ethyl lactate 468.78
    propylene carbonate 1662.12
    n-methylformamide 1879.17
    2-pentanol 2432.26
    n-pentane 746.99
    1-propoxy-2-propanol 1964.52
    1-methoxy-2-propyl acetate 1332.55
    2-(2-methoxypropoxy) propanol 983.3
    mesitylene 468.46
    ε-caprolactone 3066.17
    p-cymene 348.68
    epichlorohydrin 3309.9
    1,1,1-trichloroethane 2709.85
    2-aminoethanol 1785.08
    morpholine-4-carbaldehyde 2595.28
    sulfolane 3483.41
    2,2,4-trimethylpentane 251.63
    2-methyltetrahydrofuran 4514.66
    n-hexyl acetate 1795.64
    isooctane 181.84
    2-(2-butoxyethoxy)ethanol 1469.62
    sec-butyl acetate 874.82
    tert-butyl acetate 1554.75
    decalin 353.79
    glycerin 1223.25
    diglyme 2205.47
    acrylic acid 1629.7
    isopropyl myristate 518.6
    n-butyric acid 3461.6
    acetyl acetate 1248.76
    di(2-ethylhexyl) phthalate 459.06
    ethyl propionate 1002.98
    nitromethane 3486.36
    1,2-diethoxyethane 1753.71
    benzonitrile 1330.53
    trioctyl phosphate 357.9
    1-bromopropane 2335.13
    gamma-valerolactone 3777.19
    n-decanol 520.16
    triethyl phosphate 375.24
    4-methyl-2-pentanol 1075.98
    propionitrile 2205.85
    vinylene carbonate 1424.93
    1,1,2-trichlorotrifluoroethane 2099.08
    DMS 823.02
    cumene 375.15
    2-octanol 647.59
    2-hexanone 1596.71
    octyl acetate 672.28
    limonene 738.35
    1,2-dimethoxyethane 2993.16
    ethyl orthosilicate 400.61
    tributyl phosphate 470.68
    diacetone alcohol 1589.62
    N,N-dimethylaniline 618.01
    acrylonitrile 2124.46
    aniline 1480.66
    1,3-propanediol 2152.81
    bromobenzene 1552.98
    dibromomethane 3373.76
    1,1,2,2-tetrachloroethane 3489.36
    2-methyl-cyclohexyl acetate 808.07
    tetrabutyl urea 579.03
    diisobutyl methanol 562.48
    2-phenylethanol 944.18
    styrene 738.8
    dioctyl adipate 717.68
    dimethyl sulfate 707.28
    ethyl butyrate 997.33
    methyl lactate 690.6
    butyl lactate 778.54
    diethyl carbonate 533.38
    propanediol butyl ether 1269.41
    triethyl orthoformate 641.32
    p-tert-butyltoluene 347.74
    methyl 4-tert-butylbenzoate 731.66
    morpholine 5058.51
    tert-butylamine 3039.9
    n-dodecanol 374.68
    dimethoxymethane 1705.6
    ethylene carbonate 1336.65
    cyrene 741.75
    2-ethoxyethyl acetate 1150.53
    2-ethylhexyl acetate 1208.3
    1,2,4-trichlorobenzene 1198.1
    4-methylpyridine 2809.25
    dibutyl ether 1336.18
    2,6-dimethyl-4-heptanol 562.48
    DEF 2345.46
    dimethyl isosorbide 1483.21
    tetrachloroethylene 2297.62
    eugenol 696.85
    triacetin 1072.59
    span 80 1096.84
    1,4-butanediol 855.17
    1,1-dichloroethane 3252.45
    2-methyl-1-pentanol 1766.07
    methyl formate 1175.9
    2-methyl-1-butanol 2627.48
    n-decane 165.64
    butyronitrile 2659.63
    3,7-dimethyl-1-octanol 966.78
    1-chlorooctane 666.76
    1-chlorotetradecane 215.59
    n-nonane 187.5
    undecane 110.42
    tert-butylcyclohexane 332.65
    cyclooctane 266.19
    cyclopentanol 3277.38
    tetrahydropyran 5275.4
    tert-amyl methyl ether 2032.04
    2,5,8-trioxanonane 1445.32
    1-hexene 2512.18
    2-isopropoxyethanol 1280.69
    2,2,2-trifluoroethanol 719.33
    methyl butyrate 1518.03

    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

Botanical

Name CAS Botanical Proportion
Rue (Malaysia) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.06%
Aframomum melegueta Aframomum melegueta (Roscoe) K. Schum., fam. Zingiberaceae 3.3%
Avocado leaf Persea gratissima Gaertner (P. americana Mill.), fam. Lauraceae 0.01%
Ginger (China) 7 8007-08-7 Zingiber officinale Roscoe, fam. Zingiberaceae 0.1%
Curcuma aromatica (India) 2a leaf Curcuma aromatica Salisb., fam. Zingiberaceae 0.05%
Ruta chalepensis (Greece) Ruta chalepensis L., fam. Rutaceae 0.05%