Hexyl alpha-hydroxybenzeneacetate

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  • Identifiers

    CAS number
    5431-31-2

    Molecular formula
    C14H20O3

    SMILES
    CCCCCCOC(=O)C(C1=CC=CC=C1)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 70.56%
    Sweet 68.37%
    Green 62.79%
    Floral 49.47%
    Herbal 48.92%
    Balsamic 46.62%
    Oily 36.46%
    Earthy 34.61%
    Caramellic 34.18%
    Fresh 34.06%

     

    Flavor
    Waxy 46.61%
    Sweet 41.11%
    Fruity 39.24%
    Green 33.75%
    Balsam 33.46%
    Oily 32.56%
    Mild 27.04%
    Floral 26.19%
    Musty 26.03%
    Creamy 22.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.72 (neutral)

    Molecular weight
    236.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    315°C

    Flash point

    • 146.89 ˚C est.

  • Synonyms

    • Hexyl mandelate
    • 5431-31-2
    • KYP36AE5Y7
    • NSC-13525
    • NSC-521234
    • RefChem:1086668
    • Hexyl alpha-hydroxybenzeneacetate
    • DTXCID601516654
    • DTXSID401031636
    • MANDELIC ACID, HEXYL ESTER
    • WLN: QYR&VO6
    • Hexylester kyseliny mandlove [Czech]
    • NSC 13525
    • NSC 521234
    • Hexylester kyseliny mandlove
    • BRN 3135230
    • hexylmandelate
    • AI 3-4202
    • AI3-04202
    • UNII-KYP36AE5Y7
    • Benzeneacetic acid, alpha-hydroxy-, hexyl ester
    • 4-10-00-00571 (Beilstein Handbook Reference)
    • SCHEMBL9093913
    • NSC13525
    • NSC521234
    • DS-002553
    • 5431-31-2

  • Applications

    Hexyl alpha-hydroxybenzeneacetate mainly serves as a fragrance ingredient and fixative in perfumery, helping to impart and stabilize aroma profiles in formulations. In cosmetics and personal care, it may act as a fragrance component or scent modifier in products such as lotions, creams, and hair care formulations. In household and cleaning products, it can be used as a fragrance additive to provide longer-lasting scents in detergents, cleaners, and fabric care. In industrial manufacturing, it can function as an intermediate or building block for the synthesis of specialty aromatic esters and related compounds. In polymers and plastics, it may act as a plasticizer or processing aid in select polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2848.13
    methanol 5749.21
    isopropanol 1092.33
    water 0.45
    ethyl acetate 2480.6
    n-propanol 1740.96
    acetone 3139.16
    n-butanol 1216.93
    acetonitrile 2119.03
    DMF 3861.99
    toluene 557.39
    isobutanol 904.86
    1,4-dioxane 1392.98
    methyl acetate 1785.52
    THF 1532.88
    2-butanone 1785.57
    n-pentanol 539.5
    sec-butanol 895.86
    n-hexane 26.22
    ethylene glycol 342.1
    NMP 1751.61
    cyclohexane 104.79
    DMSO 4544.6
    n-butyl acetate 1003.69
    n-octanol 180.32
    chloroform 2149.65
    n-propyl acetate 884.53
    acetic acid 1800.82
    dichloromethane 2905.3
    cyclohexanone 1929.07
    propylene glycol 389.86
    isopropyl acetate 1080.47
    DMAc 2204.98
    2-ethoxyethanol 999.18
    isopentanol 836.03
    n-heptane 17.71
    ethyl formate 922.91
    1,2-dichloroethane 3232.93
    n-hexanol 540.61
    2-methoxyethanol 2666.54
    isobutyl acetate 444.88
    tetrachloromethane 173.1
    n-pentyl acetate 459.76
    transcutol 3737.42
    n-heptanol 212.61
    ethylbenzene 211.51
    MIBK 707.88
    2-propoxyethanol 1058.86
    tert-butanol 1075.89
    MTBE 1017.38
    2-butoxyethanol 530.42
    propionic acid 1169.54
    o-xylene 318.94
    formic acid 714.02
    diethyl ether 1391.9
    m-xylene 300.8
    p-xylene 246.81
    chlorobenzene 932.32
    dimethyl carbonate 647.39
    n-octane 12.52
    formamide 1685.69
    cyclopentanone 2074.68
    2-pentanone 1596.08
    anisole 555.11
    cyclopentyl methyl ether 895.53
    gamma-butyrolactone 2135.72
    1-methoxy-2-propanol 1435.22
    pyridine 1809.73
    3-pentanone 1146.24
    furfural 1469.96
    n-dodecane 12.6
    diethylene glycol 851.57
    diisopropyl ether 263.25
    tert-amyl alcohol 858.4
    acetylacetone 1859.92
    n-hexadecane 14.6
    acetophenone 606.85
    methyl propionate 1716.02
    isopentyl acetate 775.64
    trichloroethylene 4336.6
    n-nonanol 164.29
    cyclohexanol 835.34
    benzyl alcohol 479.82
    2-ethylhexanol 261.6
    isooctanol 179.97
    dipropyl ether 310.83
    1,2-dichlorobenzene 792.5
    ethyl lactate 332.55
    propylene carbonate 1043.51
    n-methylformamide 2177.36
    2-pentanol 642.03
    n-pentane 31.49
    1-propoxy-2-propanol 664.18
    1-methoxy-2-propyl acetate 836.28
    2-(2-methoxypropoxy) propanol 417.42
    mesitylene 178.61
    ε-caprolactone 1523.63
    p-cymene 117.74
    epichlorohydrin 2804.35
    1,1,1-trichloroethane 1449.8
    2-aminoethanol 851.74
    morpholine-4-carbaldehyde 1530.19
    sulfolane 2362.39
    2,2,4-trimethylpentane 28.47
    2-methyltetrahydrofuran 1145.43
    n-hexyl acetate 531.49
    isooctane 23.25
    2-(2-butoxyethoxy)ethanol 730.71
    sec-butyl acetate 511.51
    tert-butyl acetate 920.1
    decalin 45.42
    glycerin 531.42
    diglyme 1475.1
    acrylic acid 1049.57
    isopropyl myristate 168.24
    n-butyric acid 1844.2
    acetyl acetate 1110.83
    di(2-ethylhexyl) phthalate 154.07
    ethyl propionate 747.29
    nitromethane 3722.91
    1,2-diethoxyethane 1016.9
    benzonitrile 643.11
    trioctyl phosphate 115.56
    1-bromopropane 1082.71
    gamma-valerolactone 2190.09
    n-decanol 117.64
    triethyl phosphate 192.59
    4-methyl-2-pentanol 286.81
    propionitrile 1268.29
    vinylene carbonate 962.79
    1,1,2-trichlorotrifluoroethane 1457.31
    DMS 586.6
    cumene 136.47
    2-octanol 134.93
    2-hexanone 662.59
    octyl acetate 218.09
    limonene 191.06
    1,2-dimethoxyethane 1326.59
    ethyl orthosilicate 178.67
    tributyl phosphate 162.17
    diacetone alcohol 970.07
    N,N-dimethylaniline 298.12
    acrylonitrile 1797.34
    aniline 744.13
    1,3-propanediol 1270.18
    bromobenzene 924.89
    dibromomethane 1741.75
    1,1,2,2-tetrachloroethane 3249.3
    2-methyl-cyclohexyl acetate 319.8
    tetrabutyl urea 227.86
    diisobutyl methanol 152.78
    2-phenylethanol 438.98
    styrene 326.77
    dioctyl adipate 242.21
    dimethyl sulfate 885.67
    ethyl butyrate 534.79
    methyl lactate 670.92
    butyl lactate 370.36
    diethyl carbonate 326.41
    propanediol butyl ether 442.5
    triethyl orthoformate 284.03
    p-tert-butyltoluene 108.45
    methyl 4-tert-butylbenzoate 364.96
    morpholine 1983.9
    tert-butylamine 506.64
    n-dodecanol 88.07
    dimethoxymethane 1862.21
    ethylene carbonate 857.1
    cyrene 384.99
    2-ethoxyethyl acetate 734.58
    2-ethylhexyl acetate 502.59
    1,2,4-trichlorobenzene 811.17
    4-methylpyridine 1418.65
    dibutyl ether 287.4
    2,6-dimethyl-4-heptanol 152.78
    DEF 1873.65
    dimethyl isosorbide 700.71
    tetrachloroethylene 1865.11
    eugenol 384.22
    triacetin 478.72
    span 80 325.73
    1,4-butanediol 322.79
    1,1-dichloroethane 2034.23
    2-methyl-1-pentanol 436.48
    methyl formate 1270.35
    2-methyl-1-butanol 792.33
    n-decane 19.42
    butyronitrile 1085.82
    3,7-dimethyl-1-octanol 220.29
    1-chlorooctane 138.09
    1-chlorotetradecane 49.69
    n-nonane 17.63
    undecane 15.09
    tert-butylcyclohexane 34.59
    cyclooctane 26.98
    cyclopentanol 695.15
    tetrahydropyran 1520.28
    tert-amyl methyl ether 635.98
    2,5,8-trioxanonane 873.85
    1-hexene 180.03
    2-isopropoxyethanol 575.41
    2,2,2-trifluoroethanol 470.52
    methyl butyrate 1020.51

    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