1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    40853-55-2

    Molecular formula
    C12H24O2

    SMILES
    CC(C)CCC(COC(=O)C)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 68.14%
    Herbal 66.03%
    Woody 63.46%
    Sweet 51.52%
    Floral 50.27%
    Fresh 48.66%
    Mint 42.86%
    Lavender 34.91%
    Rose 34.03%
    Spicy 32.99%

     

    Flavor
    Floral 44.68%
    Green 44.22%
    Fruity 40.89%
    Tropical 36.52%
    Citrus 34.27%
    Oily 34.27%
    Woody 33.61%
    Herbal 32.26%
    Waxy 31.87%
    Fresh 27.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.57 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 83.76 ˚C est.

  • Synonyms

    • 1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate
    • RefChem:433038
    • 2-Isopropyl-5-methylhexyl acetate
    • 40853-55-2
    • tetrahydrolavandulyl acetate
    • Acetic Acid 2-Isopropyl-5-methylhexyl Ester
    • (5-methyl-2-propan-2-ylhexyl) acetate
    • ACETICACID2-ISOPROPYL-5-METHYLHEXYLESTER
    • 5-methyl-2-(propan-2-yl)hexyl acetate
    • EINECS 255-112-4
    • SCHEMBL4209201
    • QLFSGYMLVZGFJT-UHFFFAOYSA-
    • DTXSID40961267
    • AKOS025295306
    • DB-253696
    • 1-Hexanol, 2-isopropyl-5-methyl-, acetate
    • A1149
    • NS00056944
    • D88387
    • InChI=1/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3
    • 40853-55-2

  • Applications

    Chemical name: 1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate; CAS number: 40853-55-2. In industrial and consumer formulations, it is primarily used as an aroma/odorant in perfumery and cosmetics, and may serve as a flavor/aroma component in certain food applications; it can act as a solvent or processing aid in coatings, inks, and other industrial formulations; it is commonly used as an intermediate in fragrance synthesis; it also appears in household products such as air fresheners and cleaners to contribute scent profiles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1356.98
    methanol 983.28
    isopropanol 1581.31
    water 0.75
    ethyl acetate 955.79
    n-propanol 1085.48
    acetone 1203.33
    n-butanol 1036.29
    acetonitrile 749.11
    DMF 888.44
    toluene 471.98
    isobutanol 964.34
    1,4-dioxane 1862.24
    methyl acetate 788.41
    THF 2508.23
    2-butanone 960.23
    n-pentanol 728.18
    sec-butanol 1190.09
    n-hexane 290.38
    ethylene glycol 133.87
    NMP 966.88
    cyclohexane 449.03
    DMSO 843.65
    n-butyl acetate 1004.88
    n-octanol 515.3
    chloroform 2851.47
    n-propyl acetate 648.15
    acetic acid 818.84
    dichloromethane 1924.57
    cyclohexanone 1653.18
    propylene glycol 427.71
    isopropyl acetate 668.49
    DMAc 707.66
    2-ethoxyethanol 624.72
    isopentanol 969.95
    n-heptane 189.94
    ethyl formate 554.22
    1,2-dichloroethane 1053.73
    n-hexanol 1044.82
    2-methoxyethanol 994.76
    isobutyl acetate 495.08
    tetrachloromethane 480.18
    n-pentyl acetate 565.82
    transcutol 1980.18
    n-heptanol 475.27
    ethylbenzene 350.89
    MIBK 542.09
    2-propoxyethanol 966.36
    tert-butanol 1906.18
    MTBE 1269.63
    2-butoxyethanol 632.74
    propionic acid 744.12
    o-xylene 366.19
    formic acid 167.48
    diethyl ether 823.11
    m-xylene 388.36
    p-xylene 544.54
    chlorobenzene 710.49
    dimethyl carbonate 163.01
    n-octane 78.67
    formamide 216.61
    cyclopentanone 1516.08
    2-pentanone 792.56
    anisole 576.82
    cyclopentyl methyl ether 1001.52
    gamma-butyrolactone 1442.93
    1-methoxy-2-propanol 970.53
    pyridine 1119.68
    3-pentanone 486.33
    furfural 1161.69
    n-dodecane 57.02
    diethylene glycol 508.06
    diisopropyl ether 331.98
    tert-amyl alcohol 1347.63
    acetylacetone 841.2
    n-hexadecane 65.85
    acetophenone 510.08
    methyl propionate 524.89
    isopentyl acetate 940.84
    trichloroethylene 2006.11
    n-nonanol 428.74
    cyclohexanol 1319.71
    benzyl alcohol 478.45
    2-ethylhexanol 679.2
    isooctanol 396.11
    dipropyl ether 625.42
    1,2-dichlorobenzene 614.14
    ethyl lactate 278.91
    propylene carbonate 969.1
    n-methylformamide 415.14
    2-pentanol 830.92
    n-pentane 195.81
    1-propoxy-2-propanol 899.78
    1-methoxy-2-propyl acetate 721.94
    2-(2-methoxypropoxy) propanol 592.93
    mesitylene 283.48
    ε-caprolactone 1431.46
    p-cymene 274.66
    epichlorohydrin 1545.8
    1,1,1-trichloroethane 1443.14
    2-aminoethanol 405.0
    morpholine-4-carbaldehyde 1047.58
    sulfolane 1433.41
    2,2,4-trimethylpentane 121.99
    2-methyltetrahydrofuran 1987.0
    n-hexyl acetate 874.4
    isooctane 102.02
    2-(2-butoxyethoxy)ethanol 799.05
    sec-butyl acetate 495.05
    tert-butyl acetate 737.93
    decalin 184.21
    glycerin 377.45
    diglyme 1208.4
    acrylic acid 465.74
    isopropyl myristate 340.84
    n-butyric acid 1288.26
    acetyl acetate 574.39
    di(2-ethylhexyl) phthalate 311.88
    ethyl propionate 495.43
    nitromethane 934.29
    1,2-diethoxyethane 772.41
    benzonitrile 695.85
    trioctyl phosphate 243.96
    1-bromopropane 859.61
    gamma-valerolactone 1797.82
    n-decanol 313.31
    triethyl phosphate 272.23
    4-methyl-2-pentanol 488.39
    propionitrile 698.81
    vinylene carbonate 747.24
    1,1,2-trichlorotrifluoroethane 1009.62
    DMS 433.71
    cumene 266.47
    2-octanol 377.99
    2-hexanone 679.03
    octyl acetate 418.27
    limonene 475.35
    1,2-dimethoxyethane 1109.59
    ethyl orthosilicate 276.87
    tributyl phosphate 296.85
    diacetone alcohol 790.75
    N,N-dimethylaniline 378.91
    acrylonitrile 618.46
    aniline 618.91
    1,3-propanediol 654.1
    bromobenzene 772.05
    dibromomethane 1477.58
    1,1,2,2-tetrachloroethane 1904.33
    2-methyl-cyclohexyl acetate 598.35
    tetrabutyl urea 342.73
    diisobutyl methanol 386.49
    2-phenylethanol 577.13
    styrene 406.01
    dioctyl adipate 472.75
    dimethyl sulfate 262.63
    ethyl butyrate 641.65
    methyl lactate 301.52
    butyl lactate 477.1
    diethyl carbonate 386.43
    propanediol butyl ether 705.91
    triethyl orthoformate 437.44
    p-tert-butyltoluene 290.64
    methyl 4-tert-butylbenzoate 521.62
    morpholine 2211.52
    tert-butylamine 1258.61
    n-dodecanol 241.78
    dimethoxymethane 513.76
    ethylene carbonate 687.23
    cyrene 497.69
    2-ethoxyethyl acetate 587.08
    2-ethylhexyl acetate 732.11
    1,2,4-trichlorobenzene 754.53
    4-methylpyridine 1181.4
    dibutyl ether 590.7
    2,6-dimethyl-4-heptanol 386.49
    DEF 651.74
    dimethyl isosorbide 949.19
    tetrachloroethylene 1116.6
    eugenol 470.33
    triacetin 632.76
    span 80 678.08
    1,4-butanediol 274.86
    1,1-dichloroethane 1525.86
    2-methyl-1-pentanol 683.97
    methyl formate 299.18
    2-methyl-1-butanol 836.85
    n-decane 102.51
    butyronitrile 941.85
    3,7-dimethyl-1-octanol 515.43
    1-chlorooctane 341.11
    1-chlorotetradecane 143.41
    n-nonane 108.63
    undecane 72.74
    tert-butylcyclohexane 188.27
    cyclooctane 132.31
    cyclopentanol 1239.6
    tetrahydropyran 2230.06
    tert-amyl methyl ether 772.69
    2,5,8-trioxanonane 814.25
    1-hexene 707.42
    2-isopropoxyethanol 517.21
    2,2,2-trifluoroethanol 225.87
    methyl butyrate 720.74

    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