3-Hexanol, 5-methyl-

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  • Identifiers

    CAS number
    623-55-2

    Molecular formula
    C7H16O

    SMILES
    CCC(CC(C)C)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 76.88%
    Fruity 76.76%
    Fermented 72.87%
    Alcoholic 63.07%
    Oily 59.06%
    Ethereal 57.08%
    Winey 50.21%
    Sweet 46.81%
    Solvent 45.21%
    Cocoa 40.42%

     

    Flavor
    Fruity 38.14%
    Oily 34.05%
    Fermented 32.52%
    Mild 29.07%
    Green 28.75%
    Bitter 28.37%
    Fresh 28.22%
    Fishy 28.17%
    Ethereal 27.93%
    Herbal 26.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    9.53 (weak base)

    Molecular weight
    116.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    146°C

    Flash point

    • 46.9 ˚C est.

  • Synonyms

    • 5-METHYL-3-HEXANOL
    • 623-55-2
    • 3-Hexanol, 5-methyl-
    • DTXSID801020891
    • NSC 25530
    • RefChem:502155
    • DTXCID50845701
    • 684-756-2
    • 5-methylhexan-3-ol
    • NSC-25530
    • NSC25530
    • EZK7WQY4ME
    • SCHEMBL106791
    • SCHEMBL1050727
    • SCHEMBL1192062
    • SCHEMBL4395706
    • SCHEMBL6250811
    • SCHEMBL9576169
    • (+/-)-5-Methyl-3-hexanol
    • SCHEMBL21408611
    • CHEBI:179175
    • 5-Methyl-3-hexanol, (+/-)-
    • LMFA05000466
    • AKOS010014168
    • 623-55-2

  • Applications

    3-Hexanol, 5-methyl- (CAS 623-55-2) is used primarily as an odorant/fragrance component in perfumery and personal care products; it can serve as a flavor/aroma intermediate in flavor formulation; in industrial manufacturing it may function as a solvent or processing aid and as a chemical intermediate for specialty chemicals; in the polymers/plastics sector it may act as an intermediate or additive during polymer processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 855.58
    methanol 903.53
    isopropanol 933.85
    water 1.41
    ethyl acetate 309.98
    n-propanol 837.45
    acetone 467.93
    n-butanol 875.64
    acetonitrile 329.72
    DMF 289.64
    toluene 131.79
    isobutanol 756.54
    1,4-dioxane 670.53
    methyl acetate 291.18
    THF 1363.89
    2-butanone 445.62
    n-pentanol 553.53
    sec-butanol 910.74
    n-hexane 493.65
    ethylene glycol 149.87
    NMP 484.77
    cyclohexane 322.03
    DMSO 447.17
    n-butyl acetate 712.35
    n-octanol 523.81
    chloroform 905.12
    n-propyl acetate 295.79
    acetic acid 473.63
    dichloromethane 511.7
    cyclohexanone 741.63
    propylene glycol 324.54
    isopropyl acetate 265.24
    DMAc 250.3
    2-ethoxyethanol 382.33
    isopentanol 766.37
    n-heptane 396.61
    ethyl formate 212.69
    1,2-dichloroethane 309.64
    n-hexanol 1326.27
    2-methoxyethanol 570.71
    isobutyl acetate 250.94
    tetrachloromethane 258.16
    n-pentyl acetate 345.21
    transcutol 977.79
    n-heptanol 546.17
    ethylbenzene 115.42
    MIBK 311.85
    2-propoxyethanol 943.27
    tert-butanol 1275.87
    MTBE 904.47
    2-butoxyethanol 522.43
    propionic acid 453.87
    o-xylene 121.21
    formic acid 110.48
    diethyl ether 536.61
    m-xylene 140.53
    p-xylene 170.46
    chlorobenzene 212.6
    dimethyl carbonate 58.44
    n-octane 121.65
    formamide 72.58
    cyclopentanone 731.14
    2-pentanone 385.26
    anisole 189.74
    cyclopentyl methyl ether 644.33
    gamma-butyrolactone 656.98
    1-methoxy-2-propanol 534.9
    pyridine 334.67
    3-pentanone 261.14
    furfural 439.23
    n-dodecane 75.46
    diethylene glycol 450.55
    diisopropyl ether 278.45
    tert-amyl alcohol 1009.56
    acetylacetone 272.75
    n-hexadecane 81.98
    acetophenone 170.96
    methyl propionate 212.87
    isopentyl acetate 675.96
    trichloroethylene 539.92
    n-nonanol 423.25
    cyclohexanol 783.64
    benzyl alcohol 186.38
    2-ethylhexanol 815.36
    isooctanol 466.86
    dipropyl ether 713.03
    1,2-dichlorobenzene 218.07
    ethyl lactate 150.88
    propylene carbonate 397.72
    n-methylformamide 182.03
    2-pentanol 685.22
    n-pentane 313.13
    1-propoxy-2-propanol 911.4
    1-methoxy-2-propyl acetate 393.66
    2-(2-methoxypropoxy) propanol 357.23
    mesitylene 118.35
    ε-caprolactone 573.89
    p-cymene 168.44
    epichlorohydrin 553.32
    1,1,1-trichloroethane 486.76
    2-aminoethanol 337.6
    morpholine-4-carbaldehyde 431.22
    sulfolane 775.34
    2,2,4-trimethylpentane 166.13
    2-methyltetrahydrofuran 1081.0
    n-hexyl acetate 562.58
    isooctane 154.87
    2-(2-butoxyethoxy)ethanol 526.35
    sec-butyl acetate 221.39
    tert-butyl acetate 373.32
    decalin 146.13
    glycerin 331.28
    diglyme 698.84
    acrylic acid 290.14
    isopropyl myristate 241.71
    n-butyric acid 688.9
    acetyl acetate 168.33
    di(2-ethylhexyl) phthalate 184.2
    ethyl propionate 207.67
    nitromethane 339.09
    1,2-diethoxyethane 429.23
    benzonitrile 259.97
    trioctyl phosphate 181.83
    1-bromopropane 423.32
    gamma-valerolactone 689.99
    n-decanol 320.95
    triethyl phosphate 154.3
    4-methyl-2-pentanol 448.06
    propionitrile 410.62
    vinylene carbonate 273.95
    1,1,2-trichlorotrifluoroethane 431.19
    DMS 181.39
    cumene 121.12
    2-octanol 402.62
    2-hexanone 413.35
    octyl acetate 281.29
    limonene 362.72
    1,2-dimethoxyethane 590.63
    ethyl orthosilicate 178.14
    tributyl phosphate 204.97
    diacetone alcohol 431.36
    N,N-dimethylaniline 148.35
    acrylonitrile 291.99
    aniline 208.52
    1,3-propanediol 480.48
    bromobenzene 209.57
    dibromomethane 478.01
    1,1,2,2-tetrachloroethane 574.54
    2-methyl-cyclohexyl acetate 368.28
    tetrabutyl urea 231.51
    diisobutyl methanol 438.52
    2-phenylethanol 336.75
    styrene 124.82
    dioctyl adipate 252.4
    dimethyl sulfate 99.52
    ethyl butyrate 368.35
    methyl lactate 153.74
    butyl lactate 309.51
    diethyl carbonate 195.37
    propanediol butyl ether 502.64
    triethyl orthoformate 295.31
    p-tert-butyltoluene 177.2
    methyl 4-tert-butylbenzoate 276.42
    morpholine 763.96
    tert-butylamine 1032.85
    n-dodecanol 247.65
    dimethoxymethane 220.18
    ethylene carbonate 257.28
    cyrene 249.9
    2-ethoxyethyl acetate 279.99
    2-ethylhexyl acetate 515.55
    1,2,4-trichlorobenzene 250.31
    4-methylpyridine 342.69
    dibutyl ether 509.82
    2,6-dimethyl-4-heptanol 438.52
    DEF 294.76
    dimethyl isosorbide 510.38
    tetrachloroethylene 391.26
    eugenol 253.77
    triacetin 294.09
    span 80 470.59
    1,4-butanediol 214.39
    1,1-dichloroethane 479.3
    2-methyl-1-pentanol 508.36
    methyl formate 130.09
    2-methyl-1-butanol 722.65
    n-decane 138.15
    butyronitrile 553.47
    3,7-dimethyl-1-octanol 535.8
    1-chlorooctane 332.72
    1-chlorotetradecane 132.71
    n-nonane 156.59
    undecane 97.82
    tert-butylcyclohexane 194.77
    cyclooctane 126.46
    cyclopentanol 811.49
    tetrahydropyran 969.07
    tert-amyl methyl ether 581.76
    2,5,8-trioxanonane 472.4
    1-hexene 717.76
    2-isopropoxyethanol 346.8
    2,2,2-trifluoroethanol 118.46
    methyl butyrate 305.5

    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