Methyl 3-hydroxyheptanoate

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  • Identifiers

    CAS number
    15889-95-9

    Molecular formula
    C8H16O3

    SMILES
    CCCCC(CC(=O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.76%
    Sweet 65.53%
    Green 60.68%
    Winey 50.97%
    Pineapple 49.15%
    Apple 48.41%
    Tropical 48.17%
    Oily 41.83%
    Fresh 39.48%
    Ripe 35.77%

     

    Flavor
    Fruity 76.2%
    Tropical 46.64%
    Sweet 44.45%
    Pineapple 40.73%
    Woody 39.5%
    Green 36.9%
    Oily 35.26%
    Floral 31.61%
    Berry 30.65%
    Ripe 29.42%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.5 (weak base)

    Molecular weight
    160.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    218°C

    Flash point

    • 87.41 ˚C est.

  • Synonyms

    • Methyl 3-hydroxyheptanoate
    • 15889-95-9
    • Methyl3-Hydroxyheptanoate
    • Heptanoic acid, 3-hydroxy-, methyl ester
    • 3-Hydroxy-heptanoic acid methyl ester
    • starbld0038760
    • SCHEMBL1982297
    • XSRWENVOBJMPPL-UHFFFAOYSA-N
    • DTXSID201276587
    • MFCD25959586
    • DB-143100
    • E92974
    • EN300-1851560
    • 15889-95-9

  • Applications

    Methyl 3-hydroxyheptanoate (CAS 15889-95-9) is commonly used as a chemical intermediate and fragrance-related building block. In perfumery and flavor applications, it may serve as a precursor or component in aroma formulations, contributing to fragrance profiles via its hydroxy-functional ester moiety. In cosmetics and personal care, it is often evaluated as a fragrance intermediate or functional ester used in formulation development. In industrial manufacturing, it can act as a reactive ester for the synthesis of specialty polyesters, polyurethanes, and other resin systems, enabling chain extension and hydroxyl functionalization. It also finds use in coatings, inks, and adhesives as a resin-forming building block within resin systems. Additionally, as a hydroxy ester, it may be encountered as an intermediate in pharmaceutical or agrochemical synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1389.6
    methanol 2306.58
    isopropanol 996.99
    water 4.61
    ethyl acetate 293.42
    n-propanol 853.4
    acetone 1076.79
    n-butanol 717.6
    acetonitrile 391.81
    DMF 2040.65
    toluene 79.54
    isobutanol 570.71
    1,4-dioxane 761.69
    methyl acetate 333.19
    THF 1343.88
    2-butanone 489.07
    n-pentanol 385.55
    sec-butanol 596.03
    n-hexane 20.62
    ethylene glycol 589.71
    NMP 1131.96
    cyclohexane 25.45
    DMSO 2529.7
    n-butyl acetate 214.25
    n-octanol 123.64
    chloroform 576.94
    n-propyl acetate 168.96
    acetic acid 1258.87
    dichloromethane 455.14
    cyclohexanone 742.79
    propylene glycol 879.59
    isopropyl acetate 179.36
    DMAc 906.88
    2-ethoxyethanol 584.8
    isopentanol 522.33
    n-heptane 8.05
    ethyl formate 300.78
    1,2-dichloroethane 398.33
    n-hexanol 323.52
    2-methoxyethanol 1486.04
    isobutyl acetate 115.7
    tetrachloromethane 82.09
    n-pentyl acetate 110.52
    transcutol 1243.56
    n-heptanol 108.84
    ethylbenzene 51.76
    MIBK 223.22
    2-propoxyethanol 552.65
    tert-butanol 1096.77
    MTBE 346.52
    2-butoxyethanol 238.14
    propionic acid 695.04
    o-xylene 75.71
    formic acid 685.87
    diethyl ether 215.72
    m-xylene 84.36
    p-xylene 72.28
    chlorobenzene 160.92
    dimethyl carbonate 118.35
    n-octane 3.52
    formamide 641.77
    cyclopentanone 1023.04
    2-pentanone 376.79
    anisole 171.94
    cyclopentyl methyl ether 401.43
    gamma-butyrolactone 1056.15
    1-methoxy-2-propanol 952.16
    pyridine 404.09
    3-pentanone 206.44
    furfural 758.72
    n-dodecane 3.68
    diethylene glycol 611.02
    diisopropyl ether 54.96
    tert-amyl alcohol 685.19
    acetylacetone 420.12
    n-hexadecane 4.22
    acetophenone 184.37
    methyl propionate 273.62
    isopentyl acetate 203.98
    trichloroethylene 738.94
    n-nonanol 96.49
    cyclohexanol 500.53
    benzyl alcohol 217.55
    2-ethylhexanol 137.54
    isooctanol 86.72
    dipropyl ether 86.68
    1,2-dichlorobenzene 163.07
    ethyl lactate 147.71
    propylene carbonate 469.41
    n-methylformamide 880.72
    2-pentanol 334.94
    n-pentane 14.56
    1-propoxy-2-propanol 342.9
    1-methoxy-2-propyl acetate 238.65
    2-(2-methoxypropoxy) propanol 267.16
    mesitylene 56.78
    ε-caprolactone 529.29
    p-cymene 42.23
    epichlorohydrin 884.33
    1,1,1-trichloroethane 330.76
    2-aminoethanol 936.46
    morpholine-4-carbaldehyde 873.88
    sulfolane 1489.92
    2,2,4-trimethylpentane 12.65
    2-methyltetrahydrofuran 704.26
    n-hexyl acetate 195.54
    isooctane 10.35
    2-(2-butoxyethoxy)ethanol 383.8
    sec-butyl acetate 110.05
    tert-butyl acetate 247.01
    decalin 16.85
    glycerin 959.06
    diglyme 593.64
    acrylic acid 630.44
    isopropyl myristate 61.14
    n-butyric acid 740.79
    acetyl acetate 197.5
    di(2-ethylhexyl) phthalate 93.12
    ethyl propionate 141.59
    nitromethane 1275.07
    1,2-diethoxyethane 187.19
    benzonitrile 238.35
    trioctyl phosphate 66.67
    1-bromopropane 170.17
    gamma-valerolactone 1068.66
    n-decanol 64.47
    triethyl phosphate 75.49
    4-methyl-2-pentanol 165.02
    propionitrile 328.88
    vinylene carbonate 385.08
    1,1,2-trichlorotrifluoroethane 853.49
    DMS 159.62
    cumene 45.9
    2-octanol 72.77
    2-hexanone 221.28
    octyl acetate 86.86
    limonene 70.03
    1,2-dimethoxyethane 733.39
    ethyl orthosilicate 70.44
    tributyl phosphate 84.75
    diacetone alcohol 477.32
    N,N-dimethylaniline 122.31
    acrylonitrile 437.09
    aniline 237.91
    1,3-propanediol 1072.51
    bromobenzene 132.0
    dibromomethane 292.05
    1,1,2,2-tetrachloroethane 697.02
    2-methyl-cyclohexyl acetate 126.37
    tetrabutyl urea 114.22
    diisobutyl methanol 76.34
    2-phenylethanol 184.81
    styrene 67.4
    dioctyl adipate 118.32
    dimethyl sulfate 282.84
    ethyl butyrate 124.57
    methyl lactate 295.92
    butyl lactate 161.27
    diethyl carbonate 89.31
    propanediol butyl ether 386.08
    triethyl orthoformate 92.47
    p-tert-butyltoluene 43.92
    methyl 4-tert-butylbenzoate 176.43
    morpholine 1122.85
    tert-butylamine 468.42
    n-dodecanol 44.8
    dimethoxymethane 482.02
    ethylene carbonate 313.11
    cyrene 276.47
    2-ethoxyethyl acetate 170.01
    2-ethylhexyl acetate 136.76
    1,2,4-trichlorobenzene 219.66
    4-methylpyridine 385.18
    dibutyl ether 79.83
    2,6-dimethyl-4-heptanol 76.34
    DEF 449.78
    dimethyl isosorbide 369.39
    tetrachloroethylene 424.34
    eugenol 192.28
    triacetin 201.47
    span 80 249.53
    1,4-butanediol 360.35
    1,1-dichloroethane 375.67
    2-methyl-1-pentanol 301.2
    methyl formate 534.82
    2-methyl-1-butanol 450.77
    n-decane 6.34
    butyronitrile 381.44
    3,7-dimethyl-1-octanol 125.72
    1-chlorooctane 43.9
    1-chlorotetradecane 14.73
    n-nonane 6.05
    undecane 4.62
    tert-butylcyclohexane 16.65
    cyclooctane 7.17
    cyclopentanol 745.71
    tetrahydropyran 635.57
    tert-amyl methyl ether 222.42
    2,5,8-trioxanonane 409.09
    1-hexene 91.48
    2-isopropoxyethanol 326.72
    2,2,2-trifluoroethanol 344.7
    methyl butyrate 237.59

    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