3-Hexanol, 3-methyl-

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  • Identifiers

    CAS number
    597-96-6

    Molecular formula
    C7H16O

    SMILES
    CCCC(C)(CC)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 70.54%
    Floral 59.41%
    Green 59.41%
    Sweet 48.23%
    Fermented 46.95%
    Fresh 46.88%
    Herbal 46.8%
    Earthy 45.33%
    Musty 41.3%
    Oily 38.53%

     

    Flavor
    Green 64.66%
    Fruity 52.25%
    Floral 40.14%
    Woody 36.4%
    Oily 36.34%
    Earthy 33.61%
    Sweet 33.6%
    Pungent 30.34%
    Herbal 29.13%
    Lily 26.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    10.35 (weak base)

    Molecular weight
    116.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    140°C

    Flash point

    • 41.64 ˚C est.

  • Synonyms

    • 3-METHYL-3-HEXANOL
    • 3-Methylhexan-3-ol
    • 3-Hexanol, 3-methyl-
    • EINECS 209-910-4
    • NSC 27229
    • BRN 1719032
    • DTXSID90870658
    • 4-01-00-01749 (Beilstein Handbook Reference)
    • RefChem:94026
    • DTXCID90818358
    • 209-910-4
    • KYWJZCSJMOILIZ-UHFFFAOYSA-N
    • 597-96-6
    • 2-Ethyl-2-pentanol
    • 3-Methyl-hexanol-(3)
    • MFCD00021839
    • NSC-27229
    • 3-Methyl-hexanol-(3) [German]
    • NSC27229
    • 6YG8Q4JZ7B
    • SCHEMBL308697
    • SCHEMBL357212
    • SCHEMBL603147
    • SCHEMBL9514161
    • SCHEMBL10179951
    • SCHEMBL11664101
    • AKOS009156554
    • NS00043314
    • 597-96-6

  • Applications

    For 3-Hexanol, 3-methyl-, CAS 597-96-6, it is used as a solvent and chemical intermediate across multiple sectors; it serves as a precursor for ester synthesis in fragrance and cosmetic ingredients, acts as a solvent in coatings, inks, and cleaning formulations, can function as a fragrance component in cosmetics and personal care products, and provides a building block for ester derivatives in polymer and plastics applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2210.91
    methanol 2310.76
    isopropanol 2106.3
    water 5.71
    ethyl acetate 741.93
    n-propanol 1949.36
    acetone 838.3
    n-butanol 1928.74
    acetonitrile 689.23
    DMF 654.44
    toluene 329.62
    isobutanol 1567.9
    1,4-dioxane 1497.81
    methyl acetate 645.3
    THF 2179.61
    2-butanone 897.35
    n-pentanol 1242.3
    sec-butanol 2018.19
    n-hexane 1204.67
    ethylene glycol 327.2
    NMP 786.93
    cyclohexane 666.29
    DMSO 665.16
    n-butyl acetate 1012.48
    n-octanol 1011.45
    chloroform 1607.7
    n-propyl acetate 527.04
    acetic acid 680.06
    dichloromethane 1007.84
    cyclohexanone 1196.81
    propylene glycol 645.06
    isopropyl acetate 573.36
    DMAc 607.38
    2-ethoxyethanol 951.85
    isopentanol 1591.0
    n-heptane 825.41
    ethyl formate 419.72
    1,2-dichloroethane 581.93
    n-hexanol 2536.32
    2-methoxyethanol 1367.13
    isobutyl acetate 428.86
    tetrachloromethane 546.75
    n-pentyl acetate 646.06
    transcutol 1897.45
    n-heptanol 1054.71
    ethylbenzene 258.78
    MIBK 577.27
    2-propoxyethanol 1871.83
    tert-butanol 2522.49
    MTBE 1871.34
    2-butoxyethanol 1019.66
    propionic acid 806.13
    o-xylene 277.59
    formic acid 236.77
    diethyl ether 1441.26
    m-xylene 300.08
    p-xylene 340.1
    chlorobenzene 379.57
    dimethyl carbonate 125.36
    n-octane 267.33
    formamide 188.94
    cyclopentanone 1076.56
    2-pentanone 785.18
    anisole 399.41
    cyclopentyl methyl ether 1160.33
    gamma-butyrolactone 905.51
    1-methoxy-2-propanol 1270.31
    pyridine 608.22
    3-pentanone 557.22
    furfural 631.62
    n-dodecane 161.39
    diethylene glycol 916.89
    diisopropyl ether 629.02
    tert-amyl alcohol 2111.86
    acetylacetone 488.18
    n-hexadecane 172.5
    acetophenone 305.67
    methyl propionate 493.54
    isopentyl acetate 901.46
    trichloroethylene 827.69
    n-nonanol 817.93
    cyclohexanol 1388.07
    benzyl alcohol 378.3
    2-ethylhexanol 1419.34
    isooctanol 827.55
    dipropyl ether 1252.47
    1,2-dichlorobenzene 346.46
    ethyl lactate 275.84
    propylene carbonate 537.52
    n-methylformamide 423.86
    2-pentanol 1474.08
    n-pentane 783.39
    1-propoxy-2-propanol 1533.57
    1-methoxy-2-propyl acetate 644.4
    2-(2-methoxypropoxy) propanol 623.75
    mesitylene 233.52
    ε-caprolactone 1012.14
    p-cymene 272.81
    epichlorohydrin 863.66
    1,1,1-trichloroethane 855.83
    2-aminoethanol 800.96
    morpholine-4-carbaldehyde 860.0
    sulfolane 920.08
    2,2,4-trimethylpentane 350.39
    2-methyltetrahydrofuran 1840.11
    n-hexyl acetate 997.53
    isooctane 294.06
    2-(2-butoxyethoxy)ethanol 935.22
    sec-butyl acetate 431.39
    tert-butyl acetate 704.47
    decalin 298.37
    glycerin 631.27
    diglyme 1185.68
    acrylic acid 471.9
    isopropyl myristate 382.98
    n-butyric acid 1173.97
    acetyl acetate 313.83
    di(2-ethylhexyl) phthalate 266.99
    ethyl propionate 439.7
    nitromethane 553.53
    1,2-diethoxyethane 919.2
    benzonitrile 436.57
    trioctyl phosphate 276.09
    1-bromopropane 918.37
    gamma-valerolactone 1107.74
    n-decanol 584.57
    triethyl phosphate 225.55
    4-methyl-2-pentanol 884.18
    propionitrile 868.56
    vinylene carbonate 392.06
    1,1,2-trichlorotrifluoroethane 648.53
    DMS 298.73
    cumene 237.18
    2-octanol 763.71
    2-hexanone 733.21
    octyl acetate 464.84
    limonene 562.51
    1,2-dimethoxyethane 1313.75
    ethyl orthosilicate 269.97
    tributyl phosphate 301.01
    diacetone alcohol 762.74
    N,N-dimethylaniline 309.5
    acrylonitrile 588.35
    aniline 474.67
    1,3-propanediol 1034.09
    bromobenzene 376.43
    dibromomethane 921.09
    1,1,2,2-tetrachloroethane 887.13
    2-methyl-cyclohexyl acetate 512.52
    tetrabutyl urea 331.19
    diisobutyl methanol 641.21
    2-phenylethanol 602.21
    styrene 263.1
    dioctyl adipate 368.74
    dimethyl sulfate 180.15
    ethyl butyrate 576.43
    methyl lactate 292.21
    butyl lactate 480.69
    diethyl carbonate 286.1
    propanediol butyl ether 889.26
    triethyl orthoformate 448.14
    p-tert-butyltoluene 286.66
    methyl 4-tert-butylbenzoate 418.46
    morpholine 1657.44
    tert-butylamine 2036.62
    n-dodecanol 442.0
    dimethoxymethane 543.12
    ethylene carbonate 404.59
    cyrene 384.27
    2-ethoxyethyl acetate 530.93
    2-ethylhexyl acetate 739.4
    1,2,4-trichlorobenzene 386.66
    4-methylpyridine 667.46
    dibutyl ether 1003.71
    2,6-dimethyl-4-heptanol 641.21
    DEF 688.34
    dimethyl isosorbide 742.26
    tetrachloroethylene 654.41
    eugenol 395.31
    triacetin 457.5
    span 80 755.65
    1,4-butanediol 494.81
    1,1-dichloroethane 894.67
    2-methyl-1-pentanol 1100.79
    methyl formate 263.94
    2-methyl-1-butanol 1511.23
    n-decane 296.75
    butyronitrile 1045.09
    3,7-dimethyl-1-octanol 927.96
    1-chlorooctane 607.67
    1-chlorotetradecane 233.19
    n-nonane 339.18
    undecane 207.94
    tert-butylcyclohexane 389.42
    cyclooctane 272.65
    cyclopentanol 1364.49
    tetrahydropyran 1868.02
    tert-amyl methyl ether 1248.48
    2,5,8-trioxanonane 762.71
    1-hexene 1567.9
    2-isopropoxyethanol 817.27
    2,2,2-trifluoroethanol 195.09
    methyl butyrate 573.15

    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