1-Methylethyl alpha-hydroxybenzeneacetate

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  • Identifiers

    CAS number
    4118-51-8

    Molecular formula
    C11H14O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 74.86%
    Sweet 65.75%
    Caramellic 43.87%
    Honey 42.19%
    Berry 35.94%
    Floral 35.29%
    Balsamic 33.88%
    Creamy 33.13%
    Vanilla 33.03%
    Buttery 31.43%

     

    Flavor
    Fruity 70.89%
    Sweet 55.66%
    Grape 32.02%
    Bitter 28.18%
    Mild 26.59%
    Floral 26.42%
    Odorless 24.24%
    Berry 23.6%
    Musty 23.49%
    Powdery 22.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.63 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    261°C

    Flash point

    • 116.63 ˚C est.

  • Synonyms

    • DTXSID201285542
    • RefChem:434610
    • DTXCID901716225
    • 1-Methylethyl alpha-hydroxybenzeneacetate
    • 4118-51-8
    • Isopropyl mandelate
    • Isopropyl DL-Mandelate
    • propan-2-yl 2-hydroxy-2-phenylacetate
    • Pregabalin EP Impurity D
    • MANDELIC ACID, ISOPROPYL ESTER
    • 2-Hydroxy-2-phenylacetic acid isopropyl ester
    • Pregablin Impurity-D
    • Propan-2-yl (2RS)-2-Hydroxy-2-phenylacetate (Isopropyl Mandelate)
    • NSC 6582
    • AI3-01788
    • Pregabalin impurity D CRS
    • WLN: QYR&VOY1&1
    • mandelic acid isopropyl ester
    • SCHEMBL4485794
    • Benzeneacetic acid, alpha-hydroxy-, 1-methylethyl ester
    • NSC6582
    • Isopropyl2-hydroxy-2-phenylacetate
    • Propan-2-yl hydroxy(phenyl)acetate
    • NSC-6582
    • EBC-54072
    • MFCD01715837
    • isopropyl 2-hydroxy-2-phenyl-acetate
    • 1-Methylethyl |A-hydroxybenzeneacetate
    • AKOS008952421
    • 1-Methylethyl I+/--hydroxybenzeneacetate
    • BS-50525
    • II156828
    • CS-0166145
    • E76331
    • EN300-220268
    • Z54683128
    • Isopropyl 2-hydroxy-2-phenylacetate (Pregabalin Impurity
    • 4118-51-8

  • Applications

    1-Methylethyl alpha-hydroxybenzeneacetate (CAS 4118-51-8) is primarily used as an aroma ingredient and a synthetic precursor for mandelate-derived compounds; in cosmetics and personal care, it can serve as a fragrance component and contribute to the product's aroma profile; in pharmaceutical development, it is often considered a stereochemical building block or intermediate for mandelate-based chiral compounds; in industrial manufacturing, it provides an intermediate for the synthesis of mandelate esters and related derivatives; and in household and cleaning products, it may appear as a fragrance additive contributing to the scent of formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 387.71
    methanol 652.69
    isopropanol 242.9
    water 1.14
    ethyl acetate 99.64
    n-propanol 255.58
    acetone 252.49
    n-butanol 221.26
    acetonitrile 123.69
    DMF 737.59
    toluene 49.47
    isobutanol 152.06
    1,4-dioxane 405.95
    methyl acetate 130.04
    THF 398.83
    2-butanone 141.19
    n-pentanol 144.4
    sec-butanol 174.69
    n-hexane 10.4
    ethylene glycol 119.61
    NMP 345.97
    cyclohexane 25.85
    DMSO 495.08
    n-butyl acetate 115.24
    n-octanol 83.14
    chloroform 315.48
    n-propyl acetate 81.06
    acetic acid 307.68
    dichloromethane 245.93
    cyclohexanone 240.37
    propylene glycol 130.63
    isopropyl acetate 65.25
    DMAc 455.06
    2-ethoxyethanol 215.51
    isopentanol 145.61
    n-heptane 7.87
    ethyl formate 106.71
    1,2-dichloroethane 222.62
    n-hexanol 178.85
    2-methoxyethanol 460.94
    isobutyl acetate 55.82
    tetrachloromethane 22.89
    n-pentyl acetate 58.49
    transcutol 493.48
    n-heptanol 79.96
    ethylbenzene 47.57
    MIBK 77.66
    2-propoxyethanol 244.31
    tert-butanol 281.42
    MTBE 123.94
    2-butoxyethanol 130.11
    propionic acid 142.58
    o-xylene 49.85
    formic acid 148.74
    diethyl ether 122.08
    m-xylene 44.23
    p-xylene 57.36
    chlorobenzene 104.35
    dimethyl carbonate 61.83
    n-octane 5.98
    formamide 196.47
    cyclopentanone 251.09
    2-pentanone 108.3
    anisole 104.85
    cyclopentyl methyl ether 123.01
    gamma-butyrolactone 283.05
    1-methoxy-2-propanol 269.19
    pyridine 196.18
    3-pentanone 84.45
    furfural 266.91
    n-dodecane 6.89
    diethylene glycol 253.75
    diisopropyl ether 30.11
    tert-amyl alcohol 191.63
    acetylacetone 131.26
    n-hexadecane 7.69
    acetophenone 102.35
    methyl propionate 98.78
    isopentyl acetate 99.7
    trichloroethylene 354.23
    n-nonanol 71.07
    cyclohexanol 165.55
    benzyl alcohol 106.23
    2-ethylhexanol 82.77
    isooctanol 61.35
    dipropyl ether 64.4
    1,2-dichlorobenzene 98.85
    ethyl lactate 72.2
    propylene carbonate 164.58
    n-methylformamide 237.06
    2-pentanol 116.33
    n-pentane 9.68
    1-propoxy-2-propanol 148.36
    1-methoxy-2-propyl acetate 106.19
    2-(2-methoxypropoxy) propanol 130.74
    mesitylene 33.32
    ε-caprolactone 182.34
    p-cymene 33.85
    epichlorohydrin 294.3
    1,1,1-trichloroethane 118.88
    2-aminoethanol 210.13
    morpholine-4-carbaldehyde 319.98
    sulfolane 348.92
    2,2,4-trimethylpentane 9.11
    2-methyltetrahydrofuran 186.76
    n-hexyl acetate 99.75
    isooctane 6.81
    2-(2-butoxyethoxy)ethanol 183.4
    sec-butyl acetate 54.0
    tert-butyl acetate 85.78
    decalin 15.09
    glycerin 179.77
    diglyme 302.12
    acrylic acid 145.38
    isopropyl myristate 43.97
    n-butyric acid 185.83
    acetyl acetate 81.55
    di(2-ethylhexyl) phthalate 51.49
    ethyl propionate 66.96
    nitromethane 333.81
    1,2-diethoxyethane 123.07
    benzonitrile 105.04
    trioctyl phosphate 40.09
    1-bromopropane 95.71
    gamma-valerolactone 315.83
    n-decanol 54.41
    triethyl phosphate 50.48
    4-methyl-2-pentanol 65.33
    propionitrile 115.62
    vinylene carbonate 155.74
    1,1,2-trichlorotrifluoroethane 234.12
    DMS 85.88
    cumene 37.19
    2-octanol 51.74
    2-hexanone 88.62
    octyl acetate 57.33
    limonene 48.89
    1,2-dimethoxyethane 336.49
    ethyl orthosilicate 47.66
    tributyl phosphate 46.88
    diacetone alcohol 140.4
    N,N-dimethylaniline 76.9
    acrylonitrile 147.6
    aniline 96.64
    1,3-propanediol 275.84
    bromobenzene 90.92
    dibromomethane 168.19
    1,1,2,2-tetrachloroethane 319.39
    2-methyl-cyclohexyl acetate 72.99
    tetrabutyl urea 65.37
    diisobutyl methanol 47.61
    2-phenylethanol 107.48
    styrene 59.26
    dioctyl adipate 67.19
    dimethyl sulfate 111.18
    ethyl butyrate 74.44
    methyl lactate 98.39
    butyl lactate 70.93
    diethyl carbonate 61.13
    propanediol butyl ether 140.61
    triethyl orthoformate 62.95
    p-tert-butyltoluene 32.96
    methyl 4-tert-butylbenzoate 94.34
    morpholine 419.99
    tert-butylamine 140.01
    n-dodecanol 42.84
    dimethoxymethane 256.84
    ethylene carbonate 131.48
    cyrene 122.5
    2-ethoxyethyl acetate 84.36
    2-ethylhexyl acetate 75.4
    1,2,4-trichlorobenzene 114.58
    4-methylpyridine 155.3
    dibutyl ether 62.76
    2,6-dimethyl-4-heptanol 47.61
    DEF 176.67
    dimethyl isosorbide 180.28
    tetrachloroethylene 198.55
    eugenol 108.65
    triacetin 94.61
    span 80 114.67
    1,4-butanediol 106.78
    1,1-dichloroethane 159.48
    2-methyl-1-pentanol 111.25
    methyl formate 182.32
    2-methyl-1-butanol 138.64
    n-decane 10.31
    butyronitrile 119.32
    3,7-dimethyl-1-octanol 68.86
    1-chlorooctane 43.48
    1-chlorotetradecane 19.45
    n-nonane 9.54
    undecane 8.1
    tert-butylcyclohexane 13.22
    cyclooctane 7.26
    cyclopentanol 152.14
    tetrahydropyran 266.72
    tert-amyl methyl ether 95.31
    2,5,8-trioxanonane 229.0
    1-hexene 47.87
    2-isopropoxyethanol 133.64
    2,2,2-trifluoroethanol 93.37
    methyl butyrate 103.03

    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