Hexyl vanillate-2-ethoxybenzoic acid

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  • Identifiers

    CAS number
    126294-32-4

    Molecular formula
    C23H30O7

    SMILES
    CCCCCCOC(=O)C1=CC(=C(C=C1)OC)O.CCOC1=CC=CC=C1C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.63%
    Sweet 67.83%
    Balsamic 62.69%
    Spicy 50.7%
    Vanilla 48.67%
    Herbal 43.85%
    Green 41.09%
    Fruity 38.04%
    Woody 36.42%
    Clove 34.63%

     

    Flavor
    Woody 42.96%
    Herbal 37.13%
    Balsam 33.29%
    Spicy 31.38%
    Warm 27.33%
    Spice 27.14%
    Bitter 26.07%
    Faint 24.69%
    Floral 23.46%
    Parsley 23.33%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.24 (weak base)

    Molecular weight
    418.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    362°C

    Flash point

    • 156.15 ˚C est.

  • Synonyms

    • Hexyl vanillate-2-ethoxybenzoic acid
    • 126294-32-4
    • RefChem:146360
    • 2-Ethoxybenzoic acid;hexyl 3-hydroxy-4-methoxybenzoate
    • DTXSID10925497
    • 2-Ethoxybenzoic acid--hexyl 3-hydroxy-4-methoxybenzoate (1/1)
    • Benzoic acid, 3-hydroxy-4-methoxy-, hexylester, mixt. with 2-ethoxybenzoic acid
    • 126294-32-4

  • Applications

    Chemical name: Hexyl vanillate-2-ethoxybenzoic acid; CAS number: 126294-32-4 is primarily considered as an odorant and fragrance ingredient with vanilla-like notes, and may be used as a fragrance component or fixative in perfumery; it may also serve as a flavor/aroma compound in food-processing contexts where permitted by regulations; in cosmetics and personal care products it can function as a scent ingredient; in household products such as air fresheners and cleaners it provides a vanilla aroma; in coatings and inks it can be used as a fragrance additive to impart a pleasant scent; and in industrial manufacturing it may appear as an intermediate in fragrance chemistry and related synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 861.37
    methanol 1603.52
    isopropanol 357.37
    water 0.25
    ethyl acetate 1667.59
    n-propanol 633.12
    acetone 1660.87
    n-butanol 459.28
    acetonitrile 1158.7
    DMF 2936.92
    toluene 287.71
    isobutanol 310.57
    1,4-dioxane 692.3
    methyl acetate 1228.15
    THF 1188.91
    2-butanone 1164.83
    n-pentanol 245.19
    sec-butanol 393.15
    n-hexane 8.55
    ethylene glycol 158.02
    NMP 1573.47
    cyclohexane 20.67
    DMSO 4152.83
    n-butyl acetate 571.65
    n-octanol 53.35
    chloroform 1641.56
    n-propyl acetate 551.4
    acetic acid 1191.82
    dichloromethane 2414.5
    cyclohexanone 1126.31
    propylene glycol 185.18
    isopropyl acetate 668.37
    DMAc 1744.55
    2-ethoxyethanol 733.81
    isopentanol 341.77
    n-heptane 4.48
    ethyl formate 454.8
    1,2-dichloroethane 2225.39
    n-hexanol 185.02
    2-methoxyethanol 1535.2
    isobutyl acetate 263.45
    tetrachloromethane 140.4
    n-pentyl acetate 229.9
    transcutol 2392.35
    n-heptanol 65.54
    ethylbenzene 119.68
    MIBK 457.13
    2-propoxyethanol 559.54
    tert-butanol 511.17
    MTBE 634.82
    2-butoxyethanol 237.43
    propionic acid 712.68
    o-xylene 175.18
    formic acid 595.85
    diethyl ether 899.47
    m-xylene 171.71
    p-xylene 135.47
    chlorobenzene 520.22
    dimethyl carbonate 567.73
    n-octane 2.69
    formamide 1763.39
    cyclopentanone 1616.94
    2-pentanone 989.63
    anisole 396.75
    cyclopentyl methyl ether 681.24
    gamma-butyrolactone 1926.95
    1-methoxy-2-propanol 938.26
    pyridine 999.21
    3-pentanone 807.71
    furfural 1226.15
    n-dodecane 2.86
    diethylene glycol 498.2
    diisopropyl ether 144.96
    tert-amyl alcohol 506.03
    acetylacetone 1349.65
    n-hexadecane 3.48
    acetophenone 439.47
    methyl propionate 1428.25
    isopentyl acetate 451.66
    trichloroethylene 3340.1
    n-nonanol 53.35
    cyclohexanol 334.47
    benzyl alcohol 331.26
    2-ethylhexanol 105.12
    isooctanol 62.01
    dipropyl ether 132.07
    1,2-dichlorobenzene 488.68
    ethyl lactate 226.3
    propylene carbonate 746.45
    n-methylformamide 1604.94
    2-pentanol 281.92
    n-pentane 9.79
    1-propoxy-2-propanol 353.04
    1-methoxy-2-propyl acetate 590.71
    2-(2-methoxypropoxy) propanol 303.51
    mesitylene 93.1
    ε-caprolactone 970.55
    p-cymene 62.85
    epichlorohydrin 2356.25
    1,1,1-trichloroethane 1013.17
    2-aminoethanol 419.56
    morpholine-4-carbaldehyde 1283.75
    sulfolane 2322.01
    2,2,4-trimethylpentane 13.01
    2-methyltetrahydrofuran 863.75
    n-hexyl acetate 253.21
    isooctane 8.98
    2-(2-butoxyethoxy)ethanol 448.7
    sec-butyl acetate 364.49
    tert-butyl acetate 732.3
    decalin 17.47
    glycerin 349.71
    diglyme 948.84
    acrylic acid 667.43
    isopropyl myristate 86.06
    n-butyric acid 879.51
    acetyl acetate 869.17
    di(2-ethylhexyl) phthalate 95.0
    ethyl propionate 508.45
    nitromethane 3400.67
    1,2-diethoxyethane 568.65
    benzonitrile 379.85
    trioctyl phosphate 62.55
    1-bromopropane 648.07
    gamma-valerolactone 1601.28
    n-decanol 38.41
    triethyl phosphate 149.99
    4-methyl-2-pentanol 141.06
    propionitrile 679.43
    vinylene carbonate 675.9
    1,1,2-trichlorotrifluoroethane 1398.59
    DMS 436.66
    cumene 70.85
    2-octanol 43.81
    2-hexanone 406.91
    octyl acetate 111.52
    limonene 100.65
    1,2-dimethoxyethane 874.8
    ethyl orthosilicate 139.4
    tributyl phosphate 102.6
    diacetone alcohol 719.54
    N,N-dimethylaniline 215.87
    acrylonitrile 1086.71
    aniline 533.64
    1,3-propanediol 561.02
    bromobenzene 533.1
    dibromomethane 1311.19
    1,1,2,2-tetrachloroethane 2404.92
    2-methyl-cyclohexyl acetate 219.78
    tetrabutyl urea 129.93
    diisobutyl methanol 67.09
    2-phenylethanol 246.42
    styrene 186.43
    dioctyl adipate 160.69
    dimethyl sulfate 974.64
    ethyl butyrate 329.81
    methyl lactate 432.98
    butyl lactate 188.02
    diethyl carbonate 239.0
    propanediol butyl ether 227.09
    triethyl orthoformate 194.71
    p-tert-butyltoluene 59.75
    methyl 4-tert-butylbenzoate 256.62
    morpholine 1147.58
    tert-butylamine 232.4
    n-dodecanol 28.72
    dimethoxymethane 1532.91
    ethylene carbonate 548.93
    cyrene 303.64
    2-ethoxyethyl acetate 511.77
    2-ethylhexyl acetate 317.16
    1,2,4-trichlorobenzene 605.14
    4-methylpyridine 896.68
    dibutyl ether 110.76
    2,6-dimethyl-4-heptanol 67.09
    DEF 1359.78
    dimethyl isosorbide 535.77
    tetrachloroethylene 1268.06
    eugenol 239.95
    triacetin 340.13
    span 80 200.47
    1,4-butanediol 170.23
    1,1-dichloroethane 1319.63
    2-methyl-1-pentanol 238.13
    methyl formate 921.77
    2-methyl-1-butanol 360.44
    n-decane 4.52
    butyronitrile 483.76
    3,7-dimethyl-1-octanol 85.02
    1-chlorooctane 42.24
    1-chlorotetradecane 16.27
    n-nonane 3.89
    undecane 3.44
    tert-butylcyclohexane 14.16
    cyclooctane 6.71
    cyclopentanol 338.46
    tetrahydropyran 681.21
    tert-amyl methyl ether 481.88
    2,5,8-trioxanonane 577.28
    1-hexene 70.92
    2-isopropoxyethanol 427.41
    2,2,2-trifluoroethanol 440.3
    methyl butyrate 626.89

    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