Isoamyl mandelate

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  • Identifiers

    CAS number
    5421-04-5

    Molecular formula
    C13H18O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 71.7%
    Sweet 69.51%
    Balsamic 45.35%
    Caramellic 38.33%
    Floral 35.8%
    Honey 35.43%
    Herbal 33.99%
    Chocolate 31.13%
    Vanilla 29.23%
    Creamy 28.93%

     

    Flavor
    Sweet 51.01%
    Fruity 48.62%
    Waxy 33.86%
    Floral 29.16%
    Musty 26.83%
    Mild 26.73%
    Balsam 25.59%
    Green 24.69%
    Bitter 23.48%
    Oily 23.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.96 (neutral)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    294°C

    Flash point

    • 129.88 ˚C est.

  • Synonyms

    • Isoamyl mandelate
    • 5421-04-5
    • DL-Mandelic acid isoamyl ester
    • Mandelic acid isoamyl ester
    • Isopentyl alcohol, mandelate
    • MCC49E3509
    • NSC-6631
    • EINECS 226-535-1
    • alpha-Hydroxy-3-methylbutyl benzeneacetate
    • UNII-MCC49E3509
    • NSC 6631
    • Benzeneacetic acid, alpha-hydroxy-3-methylbutyl ester
    • Benzeneacetic acid, .alpha.-hydroxy-, 3-methylbutyl ester
    • MANDELIC ACID ISOAMYL ESTER [MI]
    • RefChem:149001
    • 95360-05-7
    • Benzeneacetic acid, alpha-hydroxy-, 3-methylbutyl ester
    • 226-535-1
    • 624-599-9
    • KQQXUARABJGCMS-UHFFFAOYSA-N
    • Spasmostenyl
    • Vermiparin
    • Atractyl
    • Mandaverm
    • Spasmol
    • 3-methylbutyl 2-hydroxy-2-phenylacetate
    • Isopentyl 2-hydroxy-2-phenylacetate
    • Mandelic acid, isopentyl ester
    • MFCD00021858
    • Isopentyl phenylglycolate
    • Isopentyl DL-mandelate
    • (RS)-Isopentylmandelat
    • SCHEMBL11109779
    • DL-Mandelic Acid Isopentyl Ester
    • DTXSID60871915
    • NSC6631
    • Isopentyl hydroxy(phenyl)acetate #
    • Isopentyl2-hydroxy-2-phenylacetate
    • 3-Methylbutyl hydroxy(phenyl)acetate
    • isopentyl 2-hydroxy-2-phenyl-acetate
    • AKOS024319068
    • Benzeneacetic acid, 4-methylbutyl ester
    • CS-0453423
    • M0716
    • NS00043819
    • D91379
    • Q27283861
    • 5421-04-5

  • Applications

    Isoamyl mandelate (CAS 5421-04-5) is used primarily as a fragrance ingredient and aroma component in perfumery and cosmetic formulations, contributing almond- or fruit-like notes and sometimes serving as a subtle fixative in blends; it may also be evaluated for inclusion as a fragrance note in household products such as air fresheners and cleaners; as an organic ester, it can function as an intermediate or chiral building block in specialized industrial syntheses, including pharmaceutical and specialty chemicals; and it may be considered for aroma development in coatings or inks where scented formulations are desirable, subject to formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2268.13
    methanol 3432.76
    isopropanol 980.03
    water 0.4
    ethyl acetate 1534.45
    n-propanol 1514.11
    acetone 1489.5
    n-butanol 1194.82
    acetonitrile 1211.43
    DMF 1742.79
    toluene 317.9
    isobutanol 840.17
    1,4-dioxane 962.39
    methyl acetate 1183.6
    THF 1137.14
    2-butanone 1353.07
    n-pentanol 467.99
    sec-butanol 1022.36
    n-hexane 20.52
    ethylene glycol 221.01
    NMP 1055.42
    cyclohexane 62.36
    DMSO 1996.65
    n-butyl acetate 621.84
    n-octanol 142.42
    chloroform 1364.45
    n-propyl acetate 505.78
    acetic acid 1177.7
    dichloromethane 1491.17
    cyclohexanone 1276.17
    propylene glycol 438.17
    isopropyl acetate 578.4
    DMAc 1213.18
    2-ethoxyethanol 770.58
    isopentanol 675.24
    n-heptane 12.67
    ethyl formate 583.18
    1,2-dichloroethane 1466.99
    n-hexanol 524.67
    2-methoxyethanol 2030.56
    isobutyl acetate 235.84
    tetrachloromethane 81.1
    n-pentyl acetate 235.18
    transcutol 2444.86
    n-heptanol 171.68
    ethylbenzene 149.26
    MIBK 437.67
    2-propoxyethanol 831.93
    tert-butanol 824.78
    MTBE 573.47
    2-butoxyethanol 378.46
    propionic acid 853.62
    o-xylene 186.42
    formic acid 452.32
    diethyl ether 836.92
    m-xylene 179.84
    p-xylene 178.09
    chlorobenzene 541.66
    dimethyl carbonate 284.19
    n-octane 7.51
    formamide 1033.78
    cyclopentanone 1348.32
    2-pentanone 1034.21
    anisole 361.38
    cyclopentyl methyl ether 598.23
    gamma-butyrolactone 1353.15
    1-methoxy-2-propanol 1234.78
    pyridine 1214.33
    3-pentanone 675.86
    furfural 1024.31
    n-dodecane 6.9
    diethylene glycol 614.5
    diisopropyl ether 147.61
    tert-amyl alcohol 852.86
    acetylacetone 878.53
    n-hexadecane 7.92
    acetophenone 396.56
    methyl propionate 1007.26
    isopentyl acetate 487.47
    trichloroethylene 2432.95
    n-nonanol 123.96
    cyclohexanol 720.89
    benzyl alcohol 367.56
    2-ethylhexanol 231.55
    isooctanol 140.38
    dipropyl ether 200.51
    1,2-dichlorobenzene 424.96
    ethyl lactate 230.59
    propylene carbonate 675.73
    n-methylformamide 1189.78
    2-pentanol 636.48
    n-pentane 24.89
    1-propoxy-2-propanol 550.16
    1-methoxy-2-propyl acetate 539.93
    2-(2-methoxypropoxy) propanol 334.54
    mesitylene 104.07
    ε-caprolactone 1020.34
    p-cymene 80.68
    epichlorohydrin 1842.09
    1,1,1-trichloroethane 750.92
    2-aminoethanol 709.33
    morpholine-4-carbaldehyde 935.37
    sulfolane 1307.91
    2,2,4-trimethylpentane 19.65
    2-methyltetrahydrofuran 915.24
    n-hexyl acetate 325.46
    isooctane 15.29
    2-(2-butoxyethoxy)ethanol 561.13
    sec-butyl acetate 325.13
    tert-butyl acetate 495.48
    decalin 28.99
    glycerin 450.87
    diglyme 1000.14
    acrylic acid 668.43
    isopropyl myristate 104.46
    n-butyric acid 1258.37
    acetyl acetate 526.44
    di(2-ethylhexyl) phthalate 107.9
    ethyl propionate 433.74
    nitromethane 2173.71
    1,2-diethoxyethane 545.82
    benzonitrile 437.39
    trioctyl phosphate 77.66
    1-bromopropane 598.45
    gamma-valerolactone 1438.16
    n-decanol 87.1
    triethyl phosphate 125.06
    4-methyl-2-pentanol 253.5
    propionitrile 786.15
    vinylene carbonate 585.72
    1,1,2-trichlorotrifluoroethane 928.02
    DMS 319.2
    cumene 96.61
    2-octanol 106.84
    2-hexanone 438.45
    octyl acetate 138.43
    limonene 134.55
    1,2-dimethoxyethane 883.54
    ethyl orthosilicate 115.16
    tributyl phosphate 105.6
    diacetone alcohol 662.81
    N,N-dimethylaniline 191.92
    acrylonitrile 1053.5
    aniline 508.66
    1,3-propanediol 1056.03
    bromobenzene 496.49
    dibromomethane 949.07
    1,1,2,2-tetrachloroethane 1821.0
    2-methyl-cyclohexyl acetate 228.16
    tetrabutyl urea 137.57
    diisobutyl methanol 115.55
    2-phenylethanol 339.24
    styrene 197.66
    dioctyl adipate 165.89
    dimethyl sulfate 398.32
    ethyl butyrate 339.43
    methyl lactate 416.23
    butyl lactate 226.18
    diethyl carbonate 213.71
    propanediol butyl ether 361.05
    triethyl orthoformate 189.22
    p-tert-butyltoluene 76.93
    methyl 4-tert-butylbenzoate 242.12
    morpholine 1498.64
    tert-butylamine 394.16
    n-dodecanol 63.29
    dimethoxymethane 904.12
    ethylene carbonate 507.23
    cyrene 288.18
    2-ethoxyethyl acetate 400.87
    2-ethylhexyl acetate 336.23
    1,2,4-trichlorobenzene 465.17
    4-methylpyridine 991.87
    dibutyl ether 167.96
    2,6-dimethyl-4-heptanol 115.55
    DEF 1016.21
    dimethyl isosorbide 512.27
    tetrachloroethylene 950.83
    eugenol 260.26
    triacetin 290.67
    span 80 261.17
    1,4-butanediol 247.43
    1,1-dichloroethane 1122.71
    2-methyl-1-pentanol 404.74
    methyl formate 684.88
    2-methyl-1-butanol 752.83
    n-decane 10.54
    butyronitrile 704.41
    3,7-dimethyl-1-octanol 170.17
    1-chlorooctane 80.32
    1-chlorotetradecane 28.36
    n-nonane 9.7
    undecane 8.38
    tert-butylcyclohexane 22.69
    cyclooctane 16.66
    cyclopentanol 621.93
    tetrahydropyran 1093.88
    tert-amyl methyl ether 435.16
    2,5,8-trioxanonane 610.92
    1-hexene 144.57
    2-isopropoxyethanol 464.83
    2,2,2-trifluoroethanol 276.61
    methyl butyrate 610.57

    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