Hexanoic acid, 6-hydroxy-, methyl ester

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  • Identifiers

    CAS number
    4547-43-7

    Molecular formula
    C7H14O3

    SMILES
    COC(=O)CCCCCO

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 73.71%
    Ethereal 41.56%
    Sweet 38.59%
    Oily 34.84%
    Winey 33.88%
    Caramellic 29.89%
    Buttery 28.25%
    Alcoholic 27.64%
    Fermented 27.34%
    Solvent 26.45%

     

    Flavor
    Fruity 72.26%
    Sweet 69.18%
    Pineapple 54.27%
    Fruit 47.57%
    Tropical 37.74%
    Green 36.34%
    Rum 31.95%
    Wine 31.84%
    Berry 31.67%
    Banana 31.4%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.46 (weak base)

    Molecular weight
    146.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    237°C

    Flash point

    • 104.47 ˚C est.

  • Synonyms

    • 4547-43-7
    • Hexanoic acid, 6-hydroxy-, methyl ester
    • DTXSID40196517
    • RefChem:146250
    • DTXCID80119008
    • 610-255-5
    • Methyl 6-hydroxyhexanoate
    • 6-HYDROXYHEXANOIC ACID METHYL ESTER
    • MFCD00083576
    • 6-hydroxy-hexanoic acid methyl ester
    • 6-hydroxycaproic acid methyl ester
    • 5-Methoxycarbonylpentanol; 6-Hydroxycaproic Acid Methyl Ester; 6-Hydroxyhexanoic Acid Methyl Ester; Methyl 6-hydroxycaproate; Methyl ?-Hydroxycaproate
    • methyl 6-hydroxycaproate
    • 5-methoxycarbonylpentanol
    • methyl-6-hydroxyhexanoate
    • Methyl 6-hydroxy-hexanoate
    • SCHEMBL149524
    • SCHEMBL2879345
    • SCHEMBL6722405
    • EAA54743
    • AKOS006274124
    • FS-6586
    • SY201227
    • DB-124347
    • CS-0187523
    • NS00031533
    • D97618
    • EN300-210891
    • F242248
    • 113007-78-6
    • 4547-43-7

  • Applications

    Methyl 6-hydroxyhexanoate is used as a fragrance ingredient and aroma-chemical intermediate in perfumery and cosmetics; it also serves as a reactive intermediate in polymer and resin synthesis, notably as a hydroxyl-functional monomer or chain extender for polyurethane and polyester chemistries; it is used as a building block in coatings and inks to enable crosslinking and improve film properties; it may be used as a specialty intermediate in industrial manufacturing for the synthesis of other esters and functional compounds; and it may be evaluated as a plasticizer in certain polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1766.08
    methanol 3583.45
    isopropanol 1191.86
    water 31.45
    ethyl acetate 287.68
    n-propanol 1139.68
    acetone 780.57
    n-butanol 846.21
    acetonitrile 600.87
    DMF 1653.69
    toluene 59.7
    isobutanol 666.95
    1,4-dioxane 983.93
    methyl acetate 342.79
    THF 857.06
    2-butanone 383.16
    n-pentanol 456.11
    sec-butanol 696.52
    n-hexane 14.76
    ethylene glycol 704.14
    NMP 742.11
    cyclohexane 28.29
    DMSO 1921.91
    n-butyl acetate 145.61
    n-octanol 106.75
    chloroform 528.1
    n-propyl acetate 168.09
    acetic acid 2056.53
    dichloromethane 530.88
    cyclohexanone 518.17
    propylene glycol 699.26
    isopropyl acetate 138.04
    DMAc 758.42
    2-ethoxyethanol 859.89
    isopentanol 520.44
    n-heptane 8.1
    ethyl formate 377.37
    1,2-dichloroethane 356.31
    n-hexanol 256.58
    2-methoxyethanol 1759.89
    isobutyl acetate 98.24
    tetrachloromethane 93.42
    n-pentyl acetate 92.16
    transcutol 1100.1
    n-heptanol 101.04
    ethylbenzene 37.71
    MIBK 143.99
    2-propoxyethanol 458.9
    tert-butanol 1231.39
    MTBE 315.62
    2-butoxyethanol 242.21
    propionic acid 856.44
    o-xylene 59.51
    formic acid 1420.59
    diethyl ether 245.77
    m-xylene 50.88
    p-xylene 57.67
    chlorobenzene 131.82
    dimethyl carbonate 82.25
    n-octane 4.18
    formamide 1369.34
    cyclopentanone 602.63
    2-pentanone 268.59
    anisole 143.51
    cyclopentyl methyl ether 259.39
    gamma-butyrolactone 740.32
    1-methoxy-2-propanol 835.25
    pyridine 474.5
    3-pentanone 152.28
    furfural 674.24
    n-dodecane 4.32
    diethylene glycol 580.79
    diisopropyl ether 41.45
    tert-amyl alcohol 730.87
    acetylacetone 261.14
    n-hexadecane 4.79
    acetophenone 147.02
    methyl propionate 217.97
    isopentyl acetate 132.56
    trichloroethylene 622.24
    n-nonanol 83.9
    cyclohexanol 506.18
    benzyl alcohol 211.4
    2-ethylhexanol 113.11
    isooctanol 80.73
    dipropyl ether 69.52
    1,2-dichlorobenzene 123.8
    ethyl lactate 130.32
    propylene carbonate 304.58
    n-methylformamide 1106.21
    2-pentanol 352.75
    n-pentane 15.67
    1-propoxy-2-propanol 250.11
    1-methoxy-2-propyl acetate 147.72
    2-(2-methoxypropoxy) propanol 214.33
    mesitylene 36.97
    ε-caprolactone 430.03
    p-cymene 30.14
    epichlorohydrin 638.16
    1,1,1-trichloroethane 241.94
    2-aminoethanol 1210.1
    morpholine-4-carbaldehyde 791.61
    sulfolane 812.72
    2,2,4-trimethylpentane 12.62
    2-methyltetrahydrofuran 564.6
    n-hexyl acetate 142.47
    isooctane 8.13
    2-(2-butoxyethoxy)ethanol 318.64
    sec-butyl acetate 93.86
    tert-butyl acetate 169.2
    decalin 13.86
    glycerin 918.95
    diglyme 530.06
    acrylic acid 788.89
    isopropyl myristate 47.14
    n-butyric acid 829.65
    acetyl acetate 172.06
    di(2-ethylhexyl) phthalate 73.25
    ethyl propionate 121.59
    nitromethane 1679.92
    1,2-diethoxyethane 187.9
    benzonitrile 220.57
    trioctyl phosphate 51.85
    1-bromopropane 156.25
    gamma-valerolactone 815.88
    n-decanol 58.85
    triethyl phosphate 57.68
    4-methyl-2-pentanol 144.49
    propionitrile 402.23
    vinylene carbonate 312.55
    1,1,2-trichlorotrifluoroethane 768.19
    DMS 106.19
    cumene 33.14
    2-octanol 63.45
    2-hexanone 180.89
    octyl acetate 66.22
    limonene 49.32
    1,2-dimethoxyethane 803.64
    ethyl orthosilicate 57.07
    tributyl phosphate 64.85
    diacetone alcohol 321.27
    N,N-dimethylaniline 103.68
    acrylonitrile 549.16
    aniline 231.83
    1,3-propanediol 1347.83
    bromobenzene 95.89
    dibromomethane 302.0
    1,1,2,2-tetrachloroethane 545.58
    2-methyl-cyclohexyl acetate 93.82
    tetrabutyl urea 83.78
    diisobutyl methanol 62.62
    2-phenylethanol 140.83
    styrene 55.59
    dioctyl adipate 89.82
    dimethyl sulfate 180.0
    ethyl butyrate 99.31
    methyl lactate 213.08
    butyl lactate 123.0
    diethyl carbonate 71.55
    propanediol butyl ether 298.06
    triethyl orthoformate 78.08
    p-tert-butyltoluene 30.42
    methyl 4-tert-butylbenzoate 135.51
    morpholine 1280.62
    tert-butylamine 546.56
    n-dodecanol 43.3
    dimethoxymethane 405.46
    ethylene carbonate 246.93
    cyrene 227.5
    2-ethoxyethyl acetate 150.41
    2-ethylhexyl acetate 91.56
    1,2,4-trichlorobenzene 157.71
    4-methylpyridine 354.93
    dibutyl ether 68.47
    2,6-dimethyl-4-heptanol 62.62
    DEF 401.15
    dimethyl isosorbide 259.01
    tetrachloroethylene 437.8
    eugenol 160.6
    triacetin 159.2
    span 80 200.32
    1,4-butanediol 499.28
    1,1-dichloroethane 292.8
    2-methyl-1-pentanol 304.79
    methyl formate 594.94
    2-methyl-1-butanol 478.7
    n-decane 7.04
    butyronitrile 412.36
    3,7-dimethyl-1-octanol 97.2
    1-chlorooctane 37.35
    1-chlorotetradecane 14.16
    n-nonane 6.54
    undecane 5.29
    tert-butylcyclohexane 13.5
    cyclooctane 6.77
    cyclopentanol 641.43
    tetrahydropyran 649.84
    tert-amyl methyl ether 199.79
    2,5,8-trioxanonane 358.54
    1-hexene 68.3
    2-isopropoxyethanol 394.16
    2,2,2-trifluoroethanol 559.72
    methyl butyrate 224.21

    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