Hexanol, trimethyl-

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  • Identifiers

    CAS number
    1331-39-1

    Molecular formula
    C9H20O

    SMILES
    CCCCC(C)C(C)(C)O

  • Odor profile

    Fragrance
    Floral 74.29%
    Citrus 62.8%
    Fruity 56.95%
    Fresh 55.94%
    Sweet 48.64%
    Rose 47.94%
    Herbal 46.66%
    Woody 44.97%
    Lemon 44.18%
    Lavender 35.38%

     

    Flavor
    Green 53.88%
    Floral 52.59%
    Woody 42.91%
    Lily 39.83%
    Waxy 36.91%
    Citrus 36.5%
    Oily 35.38%
    Fresh 31.54%
    Mild 31.03%
    Earthy 28.14%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    10.42 (weak base)

    Molecular weight
    144.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    179°C

    Flash point

    • 63.27 ˚C est.

  • Synonyms

    • Trimethylhexanol
    • Hexanol, trimethyl-
    • 2,3-dimethylheptan-2-ol
    • 1331-39-1
    • SCHEMBL62008
    • PQSMEVPHTJECDZ-UHFFFAOYSA-N

  • Applications

    Hexanol, trimethyl- (CAS 1331-39-1) is used as a solvent in coatings, inks, and cleaning formulations; as an intermediate for the synthesis of esters employed in fragrances and plasticizers; as a fragrance ingredient or odorant with potential fixative properties in perfumery; as a precursor for polymer additives and specialty plastics; and as a solvent or ingredient in cosmetics and personal care formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1498.8
    methanol 959.34
    isopropanol 1883.79
    water 1.15
    ethyl acetate 796.24
    n-propanol 1436.84
    acetone 777.04
    n-butanol 1549.32
    acetonitrile 695.52
    DMF 554.63
    toluene 412.62
    isobutanol 1195.34
    1,4-dioxane 1643.43
    methyl acetate 636.76
    THF 2405.79
    2-butanone 862.6
    n-pentanol 912.62
    sec-butanol 1644.33
    n-hexane 850.55
    ethylene glycol 148.0
    NMP 552.74
    cyclohexane 824.02
    DMSO 507.82
    n-butyl acetate 1202.49
    n-octanol 898.0
    chloroform 1788.01
    n-propyl acetate 514.19
    acetic acid 464.12
    dichloromethane 1042.4
    cyclohexanone 1176.02
    propylene glycol 433.17
    isopropyl acetate 587.94
    DMAc 526.82
    2-ethoxyethanol 644.81
    isopentanol 1387.97
    n-heptane 960.39
    ethyl formate 409.09
    1,2-dichloroethane 612.4
    n-hexanol 2061.69
    2-methoxyethanol 983.02
    isobutyl acetate 400.43
    tetrachloromethane 491.72
    n-pentyl acetate 621.06
    transcutol 1651.73
    n-heptanol 892.88
    ethylbenzene 310.26
    MIBK 535.44
    2-propoxyethanol 1368.2
    tert-butanol 2259.31
    MTBE 1705.24
    2-butoxyethanol 807.79
    propionic acid 544.35
    o-xylene 313.55
    formic acid 94.57
    diethyl ether 1275.34
    m-xylene 328.69
    p-xylene 416.55
    chlorobenzene 442.3
    dimethyl carbonate 113.48
    n-octane 278.38
    formamide 121.13
    cyclopentanone 1054.12
    2-pentanone 758.28
    anisole 440.58
    cyclopentyl methyl ether 1061.71
    gamma-butyrolactone 841.73
    1-methoxy-2-propanol 988.43
    pyridine 794.22
    3-pentanone 499.5
    furfural 623.07
    n-dodecane 171.96
    diethylene glycol 598.21
    diisopropyl ether 528.8
    tert-amyl alcohol 1787.48
    acetylacetone 501.14
    n-hexadecane 186.51
    acetophenone 318.72
    methyl propionate 469.26
    isopentyl acetate 1063.65
    trichloroethylene 911.21
    n-nonanol 760.33
    cyclohexanol 1267.27
    benzyl alcohol 354.31
    2-ethylhexanol 1374.23
    isooctanol 716.31
    dipropyl ether 1345.94
    1,2-dichlorobenzene 377.49
    ethyl lactate 226.92
    propylene carbonate 550.89
    n-methylformamide 304.28
    2-pentanol 1201.44
    n-pentane 644.21
    1-propoxy-2-propanol 1321.62
    1-methoxy-2-propyl acetate 697.46
    2-(2-methoxypropoxy) propanol 621.68
    mesitylene 262.42
    ε-caprolactone 982.35
    p-cymene 369.91
    epichlorohydrin 923.39
    1,1,1-trichloroethane 988.57
    2-aminoethanol 456.14
    morpholine-4-carbaldehyde 794.07
    sulfolane 779.78
    2,2,4-trimethylpentane 281.16
    2-methyltetrahydrofuran 1932.31
    n-hexyl acetate 937.59
    isooctane 256.12
    2-(2-butoxyethoxy)ethanol 852.63
    sec-butyl acetate 420.0
    tert-butyl acetate 651.42
    decalin 310.41
    glycerin 355.09
    diglyme 1149.23
    acrylic acid 295.8
    isopropyl myristate 414.11
    n-butyric acid 1018.26
    acetyl acetate 341.85
    di(2-ethylhexyl) phthalate 298.83
    ethyl propionate 434.75
    nitromethane 454.43
    1,2-diethoxyethane 896.44
    benzonitrile 511.96
    trioctyl phosphate 292.02
    1-bromopropane 1016.81
    gamma-valerolactone 1135.7
    n-decanol 558.13
    triethyl phosphate 271.1
    4-methyl-2-pentanol 749.04
    propionitrile 899.61
    vinylene carbonate 410.97
    1,1,2-trichlorotrifluoroethane 585.62
    DMS 318.83
    cumene 259.05
    2-octanol 711.95
    2-hexanone 674.82
    octyl acetate 485.53
    limonene 667.28
    1,2-dimethoxyethane 1160.17
    ethyl orthosilicate 299.76
    tributyl phosphate 313.98
    diacetone alcohol 678.0
    N,N-dimethylaniline 328.27
    acrylonitrile 578.95
    aniline 494.47
    1,3-propanediol 690.7
    bromobenzene 466.94
    dibromomethane 992.68
    1,1,2,2-tetrachloroethane 974.98
    2-methyl-cyclohexyl acetate 575.8
    tetrabutyl urea 356.87
    diisobutyl methanol 662.19
    2-phenylethanol 591.52
    styrene 324.38
    dioctyl adipate 443.5
    dimethyl sulfate 153.02
    ethyl butyrate 706.06
    methyl lactate 232.34
    butyl lactate 457.59
    diethyl carbonate 376.09
    propanediol butyl ether 721.85
    triethyl orthoformate 526.58
    p-tert-butyltoluene 399.2
    methyl 4-tert-butylbenzoate 455.53
    morpholine 1878.76
    tert-butylamine 1965.93
    n-dodecanol 435.02
    dimethoxymethane 479.01
    ethylene carbonate 418.97
    cyrene 360.4
    2-ethoxyethyl acetate 513.75
    2-ethylhexyl acetate 883.2
    1,2,4-trichlorobenzene 432.28
    4-methylpyridine 845.32
    dibutyl ether 993.61
    2,6-dimethyl-4-heptanol 662.19
    DEF 590.78
    dimethyl isosorbide 773.2
    tetrachloroethylene 611.83
    eugenol 378.13
    triacetin 507.86
    span 80 754.47
    1,4-butanediol 252.6
    1,1-dichloroethane 1026.51
    2-methyl-1-pentanol 800.75
    methyl formate 194.74
    2-methyl-1-butanol 1195.55
    n-decane 306.05
    butyronitrile 1207.18
    3,7-dimethyl-1-octanol 847.76
    1-chlorooctane 585.12
    1-chlorotetradecane 252.23
    n-nonane 338.42
    undecane 220.49
    tert-butylcyclohexane 351.11
    cyclooctane 300.4
    cyclopentanol 1216.44
    tetrahydropyran 2194.06
    tert-amyl methyl ether 1059.3
    2,5,8-trioxanonane 799.0
    1-hexene 1300.48
    2-isopropoxyethanol 556.92
    2,2,2-trifluoroethanol 116.86
    methyl butyrate 549.09

    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