Methyl 4-hydroxyhexanoate

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  • Identifiers

    CAS number
    101853-52-5

    Molecular formula
    C7H14O3

    SMILES
    CCC(CCC(=O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 87.5%
    Sweet 45.99%
    Caramellic 42.07%
    Buttery 39.48%
    Winey 38.48%
    Oily 35.27%
    Ethereal 34.36%
    Tropical 30.07%
    Pineapple 29.91%
    Grape 27.58%

     

    Flavor
    Fruity 75.3%
    Sweet 58.3%
    Tropical 41.16%
    Pineapple 39.42%
    Bitter 35.52%
    Fruit 34.14%
    Berry 31.17%
    Woody 29.79%
    Grape 29.04%
    Musty 28.79%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    8.53 (weak base)

    Molecular weight
    146.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    213°C

    Flash point

    • 85.13 ˚C est.

  • Synonyms

    • methyl 4-hydroxyhexanoate
    • Hexanoic acid, 4-hydroxy-, methyl ester
    • 101853-52-5
    • SCHEMBL7711607
    • GAHDIGHBYWYMPW-UHFFFAOYSA-N
    • AKOS010914329
    • 101853-52-5

  • Applications

    Methyl 4-hydroxyhexanoate (CAS 101853-52-5) is the methyl ester of 4-hydroxyhexanoic acid and features a hydroxyl group on the chain that makes it a functional hydroxy ester intermediate. In industrial manufacturing it is commonly used as a reactive monomer or coupling precursor for polyester and polyurethane resins, enabling crosslinking through the hydroxyl or ester functionality. It can act as a reactive diluent or building block in coatings and inks, contributing to formulation flexibility and cure chemistry. It is also used as an intermediate in the synthesis of adhesives and sealants. In cosmetics and personal care contexts it may serve as a fragrance ingredient or fragrance intermediate, and in perfumery/fragrance applications it can be evaluated as a fragrance raw material. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1497.55
    methanol 2701.43
    isopropanol 1010.56
    water 71.37
    ethyl acetate 362.59
    n-propanol 843.29
    acetone 597.5
    n-butanol 702.63
    acetonitrile 608.48
    DMF 1139.23
    toluene 78.42
    isobutanol 528.71
    1,4-dioxane 1177.2
    methyl acetate 424.94
    THF 894.52
    2-butanone 333.1
    n-pentanol 391.36
    sec-butanol 586.87
    n-hexane 8.99
    ethylene glycol 471.78
    NMP 647.84
    cyclohexane 24.83
    DMSO 1014.35
    n-butyl acetate 144.45
    n-octanol 104.87
    chloroform 462.9
    n-propyl acetate 171.22
    acetic acid 1489.63
    dichloromethane 511.78
    cyclohexanone 431.6
    propylene glycol 415.87
    isopropyl acetate 179.6
    DMAc 906.32
    2-ethoxyethanol 814.56
    isopentanol 485.87
    n-heptane 7.03
    ethyl formate 438.89
    1,2-dichloroethane 291.36
    n-hexanol 206.32
    2-methoxyethanol 1578.27
    isobutyl acetate 102.73
    tetrachloromethane 75.57
    n-pentyl acetate 97.45
    transcutol 1034.54
    n-heptanol 102.09
    ethylbenzene 48.48
    MIBK 138.04
    2-propoxyethanol 429.74
    tert-butanol 1057.07
    MTBE 364.85
    2-butoxyethanol 258.81
    propionic acid 574.85
    o-xylene 73.46
    formic acid 1096.51
    diethyl ether 262.83
    m-xylene 55.78
    p-xylene 74.83
    chlorobenzene 124.16
    dimethyl carbonate 97.12
    n-octane 4.32
    formamide 1241.56
    cyclopentanone 479.07
    2-pentanone 235.4
    anisole 189.39
    cyclopentyl methyl ether 248.58
    gamma-butyrolactone 630.29
    1-methoxy-2-propanol 727.15
    pyridine 475.34
    3-pentanone 131.63
    furfural 687.77
    n-dodecane 5.0
    diethylene glycol 505.22
    diisopropyl ether 47.38
    tert-amyl alcohol 634.66
    acetylacetone 296.56
    n-hexadecane 5.43
    acetophenone 166.97
    methyl propionate 222.87
    isopentyl acetate 139.35
    trichloroethylene 518.04
    n-nonanol 88.88
    cyclohexanol 394.2
    benzyl alcohol 235.59
    2-ethylhexanol 104.21
    isooctanol 83.2
    dipropyl ether 72.42
    1,2-dichlorobenzene 114.03
    ethyl lactate 103.97
    propylene carbonate 326.35
    n-methylformamide 797.17
    2-pentanol 294.56
    n-pentane 13.7
    1-propoxy-2-propanol 219.82
    1-methoxy-2-propyl acetate 160.73
    2-(2-methoxypropoxy) propanol 221.4
    mesitylene 34.97
    ε-caprolactone 411.46
    p-cymene 31.24
    epichlorohydrin 673.24
    1,1,1-trichloroethane 213.41
    2-aminoethanol 839.0
    morpholine-4-carbaldehyde 923.65
    sulfolane 569.14
    2,2,4-trimethylpentane 11.61
    2-methyltetrahydrofuran 585.25
    n-hexyl acetate 143.07
    isooctane 6.48
    2-(2-butoxyethoxy)ethanol 330.26
    sec-butyl acetate 110.77
    tert-butyl acetate 187.03
    decalin 12.4
    glycerin 558.45
    diglyme 619.58
    acrylic acid 491.94
    isopropyl myristate 50.44
    n-butyric acid 733.03
    acetyl acetate 239.07
    di(2-ethylhexyl) phthalate 70.43
    ethyl propionate 131.08
    nitromethane 1483.57
    1,2-diethoxyethane 217.11
    benzonitrile 236.0
    trioctyl phosphate 46.15
    1-bromopropane 131.77
    gamma-valerolactone 854.88
    n-decanol 61.11
    triethyl phosphate 65.12
    4-methyl-2-pentanol 142.63
    propionitrile 355.02
    vinylene carbonate 318.44
    1,1,2-trichlorotrifluoroethane 601.65
    DMS 109.3
    cumene 37.96
    2-octanol 65.38
    2-hexanone 153.88
    octyl acetate 69.9
    limonene 49.56
    1,2-dimethoxyethane 890.2
    ethyl orthosilicate 66.96
    tributyl phosphate 58.92
    diacetone alcohol 300.49
    N,N-dimethylaniline 122.95
    acrylonitrile 453.11
    aniline 253.59
    1,3-propanediol 1064.57
    bromobenzene 94.37
    dibromomethane 252.2
    1,1,2,2-tetrachloroethane 417.88
    2-methyl-cyclohexyl acetate 101.48
    tetrabutyl urea 77.15
    diisobutyl methanol 55.67
    2-phenylethanol 156.22
    styrene 67.32
    dioctyl adipate 93.8
    dimethyl sulfate 166.77
    ethyl butyrate 115.27
    methyl lactate 171.65
    butyl lactate 100.42
    diethyl carbonate 87.11
    propanediol butyl ether 235.44
    triethyl orthoformate 93.28
    p-tert-butyltoluene 30.78
    methyl 4-tert-butylbenzoate 135.8
    morpholine 1430.03
    tert-butylamine 507.06
    n-dodecanol 44.64
    dimethoxymethane 434.61
    ethylene carbonate 272.6
    cyrene 207.43
    2-ethoxyethyl acetate 162.71
    2-ethylhexyl acetate 93.42
    1,2,4-trichlorobenzene 153.22
    4-methylpyridine 431.13
    dibutyl ether 78.99
    2,6-dimethyl-4-heptanol 55.67
    DEF 399.79
    dimethyl isosorbide 300.64
    tetrachloroethylene 311.67
    eugenol 157.62
    triacetin 157.68
    span 80 181.37
    1,4-butanediol 365.8
    1,1-dichloroethane 265.59
    2-methyl-1-pentanol 301.79
    methyl formate 486.56
    2-methyl-1-butanol 423.66
    n-decane 7.8
    butyronitrile 403.99
    3,7-dimethyl-1-octanol 97.41
    1-chlorooctane 36.06
    1-chlorotetradecane 14.79
    n-nonane 6.86
    undecane 5.99
    tert-butylcyclohexane 12.0
    cyclooctane 6.65
    cyclopentanol 507.43
    tetrahydropyran 587.96
    tert-amyl methyl ether 220.41
    2,5,8-trioxanonane 412.7
    1-hexene 48.5
    2-isopropoxyethanol 397.54
    2,2,2-trifluoroethanol 453.58
    methyl butyrate 233.72

    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