3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate

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  • Identifiers

    CAS number
    79507-90-7

    Molecular formula
    C12H20O3

    SMILES
    CC(=C)C(C(C=C)C(C)(C)OC(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 49.85%
    Floral 35.71%
    Herbal 33.96%
    Mint 32.05%
    Fresh 32.01%
    Fruity 29.04%
    Dry 27.28%
    Odorless 26.18%
    Citrus 24.6%
    Warm 24.24%

     

    Flavor
    Fruity 42.12%
    Tropical 26.41%
    Bergamot 25.25%
    Bitter 23.75%
    Lavender 23.75%
    Woody 23.62%
    Sweet 23.19%
    Herbal 22.97%
    Berry 22.75%
    Citrus 21.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.35 (weak base)

    Molecular weight
    212.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    238°C

    Flash point

    • 100.83 ˚C est.

  • Synonyms

    • 3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
    • 79507-90-7
    • CHEBI:174086
    • DTXSID901213295
    • (3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl) acetate
    • 5-Hexene-2,4-diol, 3-ethenyl-2,5-dimethyl-, 2-acetate
    • 79507-90-7

  • Applications

    3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate (CAS 79507-90-7) is primarily used in perfumery and cosmetics as a fragrance ingredient or odorant; it can function as an aroma chemical and fragrance intermediate. It is also used in household products such as detergents and cleaners as a fragrance additive. In industrial manufacturing, it serves as an intermediate for the synthesis of fragrance- and flavor-related compounds and other specialty chemicals, and may act as a precursor in polymer-related formulations where unsaturated esters are involved. Depending on regulatory constraints, it may be evaluated for use as a flavor/aroma ingredient in limited applications; its inclusion is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1289.07
    methanol 1870.38
    isopropanol 1293.31
    water 11.71
    ethyl acetate 884.19
    n-propanol 1277.41
    acetone 1230.68
    n-butanol 1154.55
    acetonitrile 754.57
    DMF 1977.06
    toluene 644.43
    isobutanol 1104.33
    1,4-dioxane 1273.79
    methyl acetate 958.46
    THF 2475.5
    2-butanone 1173.65
    n-pentanol 775.11
    sec-butanol 1359.1
    n-hexane 227.46
    ethylene glycol 270.47
    NMP 1992.88
    cyclohexane 232.9
    DMSO 1004.59
    n-butyl acetate 414.26
    n-octanol 354.47
    chloroform 1459.01
    n-propyl acetate 405.75
    acetic acid 999.81
    dichloromethane 1115.59
    cyclohexanone 1686.57
    propylene glycol 500.87
    isopropyl acetate 587.29
    DMAc 1990.47
    2-ethoxyethanol 740.31
    isopentanol 973.09
    n-heptane 70.13
    ethyl formate 632.86
    1,2-dichloroethane 795.74
    n-hexanol 996.9
    2-methoxyethanol 1301.68
    isobutyl acetate 289.96
    tetrachloromethane 305.9
    n-pentyl acetate 315.94
    transcutol 930.45
    n-heptanol 307.21
    ethylbenzene 355.54
    MIBK 571.04
    2-propoxyethanol 930.67
    tert-butanol 1530.71
    MTBE 1320.78
    2-butoxyethanol 375.89
    propionic acid 936.03
    o-xylene 441.65
    formic acid 546.57
    diethyl ether 1155.83
    m-xylene 509.79
    p-xylene 391.64
    chlorobenzene 568.99
    dimethyl carbonate 334.03
    n-octane 32.26
    formamide 390.84
    cyclopentanone 1570.46
    2-pentanone 1030.87
    anisole 460.63
    cyclopentyl methyl ether 1497.34
    gamma-butyrolactone 1584.49
    1-methoxy-2-propanol 1020.29
    pyridine 864.4
    3-pentanone 832.38
    furfural 928.42
    n-dodecane 20.82
    diethylene glycol 571.93
    diisopropyl ether 312.9
    tert-amyl alcohol 1423.93
    acetylacetone 769.03
    n-hexadecane 23.73
    acetophenone 428.26
    methyl propionate 812.85
    isopentyl acetate 385.11
    trichloroethylene 1292.41
    n-nonanol 266.07
    cyclohexanol 1364.45
    benzyl alcohol 435.81
    2-ethylhexanol 394.97
    isooctanol 220.86
    dipropyl ether 308.02
    1,2-dichlorobenzene 399.61
    ethyl lactate 220.1
    propylene carbonate 766.24
    n-methylformamide 970.68
    2-pentanol 937.86
    n-pentane 215.93
    1-propoxy-2-propanol 489.92
    1-methoxy-2-propyl acetate 428.88
    2-(2-methoxypropoxy) propanol 298.9
    mesitylene 261.41
    ε-caprolactone 1349.72
    p-cymene 136.84
    epichlorohydrin 1417.99
    1,1,1-trichloroethane 901.56
    2-aminoethanol 581.62
    morpholine-4-carbaldehyde 1294.42
    sulfolane 1437.07
    2,2,4-trimethylpentane 107.97
    2-methyltetrahydrofuran 2094.52
    n-hexyl acetate 563.76
    isooctane 61.87
    2-(2-butoxyethoxy)ethanol 382.93
    sec-butyl acetate 329.7
    tert-butyl acetate 571.3
    decalin 116.09
    glycerin 544.6
    diglyme 658.05
    acrylic acid 666.29
    isopropyl myristate 145.82
    n-butyric acid 1038.64
    acetyl acetate 450.61
    di(2-ethylhexyl) phthalate 147.73
    ethyl propionate 419.98
    nitromethane 1177.42
    1,2-diethoxyethane 302.84
    benzonitrile 442.68
    trioctyl phosphate 122.96
    1-bromopropane 789.02
    gamma-valerolactone 1653.8
    n-decanol 170.49
    triethyl phosphate 144.05
    4-methyl-2-pentanol 421.83
    propionitrile 697.66
    vinylene carbonate 651.45
    1,1,2-trichlorotrifluoroethane 835.95
    DMS 365.73
    cumene 220.67
    2-octanol 247.97
    2-hexanone 544.63
    octyl acetate 201.61
    limonene 238.31
    1,2-dimethoxyethane 989.98
    ethyl orthosilicate 143.04
    tributyl phosphate 146.73
    diacetone alcohol 630.13
    N,N-dimethylaniline 331.59
    acrylonitrile 676.08
    aniline 701.51
    1,3-propanediol 763.14
    bromobenzene 509.91
    dibromomethane 853.29
    1,1,2,2-tetrachloroethane 1161.63
    2-methyl-cyclohexyl acetate 260.1
    tetrabutyl urea 186.62
    diisobutyl methanol 147.78
    2-phenylethanol 407.16
    styrene 370.63
    dioctyl adipate 180.93
    dimethyl sulfate 524.3
    ethyl butyrate 264.91
    methyl lactate 383.71
    butyl lactate 244.43
    diethyl carbonate 162.01
    propanediol butyl ether 408.57
    triethyl orthoformate 184.3
    p-tert-butyltoluene 134.35
    methyl 4-tert-butylbenzoate 303.14
    morpholine 1734.29
    tert-butylamine 879.3
    n-dodecanol 113.63
    dimethoxymethane 967.58
    ethylene carbonate 608.67
    cyrene 367.87
    2-ethoxyethyl acetate 348.32
    2-ethylhexyl acetate 321.35
    1,2,4-trichlorobenzene 493.81
    4-methylpyridine 1269.33
    dibutyl ether 265.49
    2,6-dimethyl-4-heptanol 147.78
    DEF 1100.33
    dimethyl isosorbide 478.25
    tetrachloroethylene 767.46
    eugenol 257.68
    triacetin 336.72
    span 80 279.3
    1,4-butanediol 328.27
    1,1-dichloroethane 1061.98
    2-methyl-1-pentanol 685.19
    methyl formate 793.35
    2-methyl-1-butanol 1117.5
    n-decane 45.93
    butyronitrile 759.1
    3,7-dimethyl-1-octanol 260.43
    1-chlorooctane 206.62
    1-chlorotetradecane 55.57
    n-nonane 50.91
    undecane 29.16
    tert-butylcyclohexane 109.21
    cyclooctane 77.51
    cyclopentanol 1324.45
    tetrahydropyran 1956.28
    tert-amyl methyl ether 1015.27
    2,5,8-trioxanonane 386.47
    1-hexene 616.91
    2-isopropoxyethanol 493.13
    2,2,2-trifluoroethanol 389.39
    methyl butyrate 554.49

    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