3-Methyl-3-hexen-2-ol

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  • Identifiers

    CAS number
    76966-27-3

    Molecular formula
    C7H14O

    SMILES
    CC/C=C(\C)/C(C)O

    Safety labels

  • Odor profile

    Fragrance
    Green 79.71%
    Fruity 54.31%
    Earthy 49.7%
    Oily 43.92%
    Herbal 43.85%
    Ethereal 38.12%
    Alcoholic 35.39%
    Fermented 35.19%
    Fatty 35.15%
    Fresh 33.73%

     

    Flavor
    Green 57.42%
    Fruity 51.76%
    Herbal 44.34%
    Sweet 43.18%
    Herb 37.01%
    Tropical 31.24%
    Spicy 29.62%
    Oily 29.29%
    Woody 28.62%
    Floral 28.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    10.6 (weak base)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    151°C

    Flash point

    • 52.77 ˚C est.

  • Synonyms

    • 3-Methyl-3-hexen-2-ol
    • 76966-27-3
    • RefChem:1068226
    • SCHEMBL4105286
    • SCHEMBL8224493
    • SCHEMBL10400484
    • (3E)-3-Methyl-3-hexen-2-ol
    • (3E)-3-Methyl-3-hexen-2-ol #
    • AKOS006274366
    • 76966-27-3

  • Applications

    3-Methyl-3-hexen-2-ol (CAS 76966-27-3) serves primarily as a fragrance ingredient and odorant, contributing green and fruity notes in perfumery and personal-care formulations. It may be used as an aroma chemical in flavor applications at low concentrations. It can function as a synthesis intermediate for esters and other fragrance compounds. It is also evaluated for use in cosmetics and household products as part of fragrance systems, and may be encountered as a chemical intermediate in industrial manufacturing of specialty fragrance-related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1541.95
    methanol 1385.13
    isopropanol 1385.04
    water 3.96
    ethyl acetate 437.36
    n-propanol 1282.84
    acetone 549.04
    n-butanol 1173.2
    acetonitrile 575.62
    DMF 501.01
    toluene 226.23
    isobutanol 911.76
    1,4-dioxane 1128.71
    methyl acetate 433.12
    THF 1268.45
    2-butanone 537.02
    n-pentanol 777.3
    sec-butanol 1185.95
    n-hexane 304.17
    ethylene glycol 233.97
    NMP 473.79
    cyclohexane 215.71
    DMSO 550.71
    n-butyl acetate 508.62
    n-octanol 460.28
    chloroform 1126.71
    n-propyl acetate 287.07
    acetic acid 473.6
    dichloromethane 788.25
    cyclohexanone 637.1
    propylene glycol 405.94
    isopropyl acetate 273.67
    DMAc 372.04
    2-ethoxyethanol 628.02
    isopentanol 868.17
    n-heptane 208.0
    ethyl formate 273.65
    1,2-dichloroethane 418.09
    n-hexanol 1183.82
    2-methoxyethanol 909.63
    isobutyl acetate 205.2
    tetrachloromethane 377.72
    n-pentyl acetate 312.84
    transcutol 1280.0
    n-heptanol 498.86
    ethylbenzene 154.74
    MIBK 285.03
    2-propoxyethanol 993.39
    tert-butanol 1432.01
    MTBE 928.62
    2-butoxyethanol 575.22
    propionic acid 521.68
    o-xylene 171.14
    formic acid 173.02
    diethyl ether 741.93
    m-xylene 184.36
    p-xylene 184.14
    chlorobenzene 268.85
    dimethyl carbonate 77.61
    n-octane 80.23
    formamide 156.0
    cyclopentanone 665.27
    2-pentanone 430.66
    anisole 275.84
    cyclopentyl methyl ether 554.34
    gamma-butyrolactone 574.85
    1-methoxy-2-propanol 693.08
    pyridine 501.8
    3-pentanone 280.89
    furfural 480.39
    n-dodecane 56.5
    diethylene glycol 557.54
    diisopropyl ether 237.42
    tert-amyl alcohol 1085.89
    acetylacetone 291.73
    n-hexadecane 60.37
    acetophenone 204.58
    methyl propionate 262.88
    isopentyl acetate 442.52
    trichloroethylene 693.08
    n-nonanol 370.38
    cyclohexanol 699.48
    benzyl alcohol 262.91
    2-ethylhexanol 565.19
    isooctanol 374.04
    dipropyl ether 499.61
    1,2-dichlorobenzene 224.17
    ethyl lactate 151.66
    propylene carbonate 305.89
    n-methylformamide 298.52
    2-pentanol 810.0
    n-pentane 267.96
    1-propoxy-2-propanol 718.25
    1-methoxy-2-propyl acetate 317.33
    2-(2-methoxypropoxy) propanol 353.47
    mesitylene 130.01
    ε-caprolactone 509.51
    p-cymene 144.61
    epichlorohydrin 631.62
    1,1,1-trichloroethane 608.14
    2-aminoethanol 565.02
    morpholine-4-carbaldehyde 560.08
    sulfolane 571.8
    2,2,4-trimethylpentane 118.11
    2-methyltetrahydrofuran 1040.54
    n-hexyl acetate 455.51
    isooctane 101.35
    2-(2-butoxyethoxy)ethanol 533.58
    sec-butyl acetate 208.41
    tert-butyl acetate 319.54
    decalin 103.79
    glycerin 377.13
    diglyme 743.78
    acrylic acid 342.85
    isopropyl myristate 179.26
    n-butyric acid 678.92
    acetyl acetate 180.82
    di(2-ethylhexyl) phthalate 144.15
    ethyl propionate 217.76
    nitromethane 423.38
    1,2-diethoxyethane 525.2
    benzonitrile 318.72
    trioctyl phosphate 136.41
    1-bromopropane 554.24
    gamma-valerolactone 697.37
    n-decanol 267.67
    triethyl phosphate 119.06
    4-methyl-2-pentanol 406.67
    propionitrile 553.89
    vinylene carbonate 268.23
    1,1,2-trichlorotrifluoroethane 439.84
    DMS 168.91
    cumene 134.71
    2-octanol 339.17
    2-hexanone 378.4
    octyl acetate 225.39
    limonene 248.63
    1,2-dimethoxyethane 797.74
    ethyl orthosilicate 135.86
    tributyl phosphate 145.1
    diacetone alcohol 409.15
    N,N-dimethylaniline 198.27
    acrylonitrile 454.76
    aniline 327.63
    1,3-propanediol 706.91
    bromobenzene 269.92
    dibromomethane 667.58
    1,1,2,2-tetrachloroethane 630.52
    2-methyl-cyclohexyl acetate 235.55
    tetrabutyl urea 163.48
    diisobutyl methanol 274.49
    2-phenylethanol 339.05
    styrene 173.21
    dioctyl adipate 187.99
    dimethyl sulfate 120.41
    ethyl butyrate 283.24
    methyl lactate 164.88
    butyl lactate 230.39
    diethyl carbonate 157.07
    propanediol butyl ether 466.42
    triethyl orthoformate 206.98
    p-tert-butyltoluene 149.94
    methyl 4-tert-butylbenzoate 242.82
    morpholine 1198.16
    tert-butylamine 1077.88
    n-dodecanol 200.08
    dimethoxymethane 345.16
    ethylene carbonate 237.98
    cyrene 244.16
    2-ethoxyethyl acetate 312.41
    2-ethylhexyl acetate 344.59
    1,2,4-trichlorobenzene 265.3
    4-methylpyridine 506.69
    dibutyl ether 388.83
    2,6-dimethyl-4-heptanol 274.49
    DEF 383.67
    dimethyl isosorbide 426.48
    tetrachloroethylene 472.12
    eugenol 251.22
    triacetin 248.12
    span 80 382.98
    1,4-butanediol 316.12
    1,1-dichloroethane 649.88
    2-methyl-1-pentanol 615.11
    methyl formate 179.58
    2-methyl-1-butanol 842.12
    n-decane 98.23
    butyronitrile 689.23
    3,7-dimethyl-1-octanol 389.92
    1-chlorooctane 268.05
    1-chlorotetradecane 103.31
    n-nonane 107.96
    undecane 71.47
    tert-butylcyclohexane 130.8
    cyclooctane 83.19
    cyclopentanol 758.23
    tetrahydropyran 1134.98
    tert-amyl methyl ether 563.28
    2,5,8-trioxanonane 492.8
    1-hexene 629.46
    2-isopropoxyethanol 467.21
    2,2,2-trifluoroethanol 137.7
    methyl butyrate 300.71

    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