Propylene glycol 1-hexanoate

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  • Identifiers

    CAS number
    39556-41-7

    Molecular formula
    C9H18O3

    SMILES
    CCCCCC(=O)OCC(C)O

  • Odor profile

    Fragrance
    Fruity 92.42%
    Green 52.3%
    Winey 47.93%
    Sweet 47.72%
    Fatty 46.25%
    Oily 44.24%
    Pineapple 42.58%
    Buttery 41.04%
    Tropical 38.95%
    Caramellic 38.91%

     

    Flavor
    Fruity 83.1%
    Sweet 51.35%
    Pineapple 47.41%
    Green 44.42%
    Tropical 43.68%
    Waxy 43.07%
    Fruit 39.99%
    Berry 38.04%
    Cheese 37.07%
    Grape 33.49%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.59 (weak base)

    Molecular weight
    174.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    228°C

    Flash point

    • 106.11 ˚C est.

  • Synonyms

    • 2-Hydroxypropyl hexanoate
    • 39556-41-7
    • Propylene glycol 1-hexanoate
    • T5U61CGW4R
    • Hexanoic acid, 2-hydroxypropyl ester
    • UNII-T5U61CGW4R
    • EINECS 254-506-3
    • DTXSID10960161
    • 1-PROPYLENE GLYCOL HEXANOATE
    • (+/-)-2-HYDROXYPROPYL HEXANOATE
    • FEMA NO. 4469, 2-HYDROXYPROPYL-
    • 2-HYDROXYPROPYL HEXANOATE, (+/-)-
    • SCHEMBL1245287
    • MBOLLKIPKUVPFQ-UHFFFAOYSA-N
    • DTXCID601388023
    • 1,2-PROPANEDIOL, 1-HEXANOATE
    • NS00059074
    • Q21547186
    • 254-506-3

  • Applications

    Propylene glycol 1-hexanoate (CAS 39556-41-7) is an ester of propylene glycol and hexanoic acid and is commonly used as a solvent and processing aid in fragrance and cosmetics applications, where it can serve as a solvent for aroma compounds and may function as a fragrance fixative; it is also used as an emollient and solvent for actives in personal care formulations, helping solubility and skin feel; in coatings and inks sectors it can act as a co-solvent and processing aid; it may be used as a carrier in cleaning formulations for industrial and household products; and in polymer formulations it can act as a plasticizer or processing aid to improve flexibility and processing characteristics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2897.4
    methanol 4955.57
    isopropanol 1970.05
    water 7.43
    ethyl acetate 621.55
    n-propanol 1517.11
    acetone 1403.55
    n-butanol 1289.97
    acetonitrile 647.26
    DMF 1730.4
    toluene 116.33
    isobutanol 1002.27
    1,4-dioxane 1206.9
    methyl acetate 527.52
    THF 1421.65
    2-butanone 615.55
    n-pentanol 814.51
    sec-butanol 1100.43
    n-hexane 39.13
    ethylene glycol 718.41
    NMP 827.49
    cyclohexane 57.64
    DMSO 2007.8
    n-butyl acetate 564.92
    n-octanol 248.48
    chloroform 784.62
    n-propyl acetate 397.65
    acetic acid 2162.82
    dichloromethane 675.82
    cyclohexanone 837.28
    propylene glycol 879.81
    isopropyl acetate 432.4
    DMAc 1056.31
    2-ethoxyethanol 1172.06
    isopentanol 992.88
    n-heptane 20.15
    ethyl formate 612.51
    1,2-dichloroethane 516.92
    n-hexanol 680.7
    2-methoxyethanol 2171.23
    isobutyl acetate 284.11
    tetrachloromethane 93.36
    n-pentyl acetate 256.8
    transcutol 2130.01
    n-heptanol 237.72
    ethylbenzene 96.36
    MIBK 359.06
    2-propoxyethanol 1031.89
    tert-butanol 1916.61
    MTBE 779.9
    2-butoxyethanol 501.77
    propionic acid 848.2
    o-xylene 113.25
    formic acid 1039.58
    diethyl ether 483.33
    m-xylene 110.39
    p-xylene 140.15
    chlorobenzene 214.26
    dimethyl carbonate 136.77
    n-octane 11.16
    formamide 909.27
    cyclopentanone 809.97
    2-pentanone 544.6
    anisole 271.82
    cyclopentyl methyl ether 444.97
    gamma-butyrolactone 878.24
    1-methoxy-2-propanol 1289.5
    pyridine 569.22
    3-pentanone 257.47
    furfural 884.26
    n-dodecane 11.74
    diethylene glycol 996.03
    diisopropyl ether 127.44
    tert-amyl alcohol 1210.27
    acetylacetone 615.99
    n-hexadecane 12.99
    acetophenone 285.15
    methyl propionate 354.95
    isopentyl acetate 512.32
    trichloroethylene 866.12
    n-nonanol 202.12
    cyclohexanol 749.24
    benzyl alcohol 365.19
    2-ethylhexanol 319.91
    isooctanol 192.22
    dipropyl ether 207.23
    1,2-dichlorobenzene 210.79
    ethyl lactate 226.38
    propylene carbonate 535.04
    n-methylformamide 911.13
    2-pentanol 706.64
    n-pentane 33.7
    1-propoxy-2-propanol 669.43
    1-methoxy-2-propyl acetate 455.43
    2-(2-methoxypropoxy) propanol 431.34
    mesitylene 76.06
    ε-caprolactone 745.9
    p-cymene 78.23
    epichlorohydrin 948.58
    1,1,1-trichloroethane 357.09
    2-aminoethanol 1218.25
    morpholine-4-carbaldehyde 1044.25
    sulfolane 995.49
    2,2,4-trimethylpentane 27.23
    2-methyltetrahydrofuran 864.48
    n-hexyl acetate 367.09
    isooctane 20.75
    2-(2-butoxyethoxy)ethanol 661.19
    sec-butyl acetate 275.68
    tert-butyl acetate 431.63
    decalin 36.63
    glycerin 969.56
    diglyme 1078.33
    acrylic acid 689.31
    isopropyl myristate 126.04
    n-butyric acid 1366.04
    acetyl acetate 380.1
    di(2-ethylhexyl) phthalate 156.73
    ethyl propionate 275.91
    nitromethane 1596.62
    1,2-diethoxyethane 516.43
    benzonitrile 366.15
    trioctyl phosphate 118.21
    1-bromopropane 279.34
    gamma-valerolactone 1200.77
    n-decanol 143.63
    triethyl phosphate 130.94
    4-methyl-2-pentanol 345.82
    propionitrile 492.83
    vinylene carbonate 486.42
    1,1,2-trichlorotrifluoroethane 921.7
    DMS 241.89
    cumene 80.05
    2-octanol 161.18
    2-hexanone 392.62
    octyl acetate 171.77
    limonene 131.75
    1,2-dimethoxyethane 1425.5
    ethyl orthosilicate 136.71
    tributyl phosphate 149.98
    diacetone alcohol 637.17
    N,N-dimethylaniline 195.36
    acrylonitrile 582.29
    aniline 310.02
    1,3-propanediol 1564.94
    bromobenzene 183.89
    dibromomethane 439.46
    1,1,2,2-tetrachloroethane 804.57
    2-methyl-cyclohexyl acetate 242.04
    tetrabutyl urea 182.4
    diisobutyl methanol 160.25
    2-phenylethanol 332.15
    styrene 131.33
    dioctyl adipate 215.21
    dimethyl sulfate 237.99
    ethyl butyrate 304.64
    methyl lactate 316.61
    butyl lactate 270.15
    diethyl carbonate 198.31
    propanediol butyl ether 588.2
    triethyl orthoformate 211.1
    p-tert-butyltoluene 77.39
    methyl 4-tert-butylbenzoate 250.91
    morpholine 1578.59
    tert-butylamine 900.36
    n-dodecanol 103.7
    dimethoxymethane 639.47
    ethylene carbonate 444.54
    cyrene 350.12
    2-ethoxyethyl acetate 354.56
    2-ethylhexyl acetate 334.33
    1,2,4-trichlorobenzene 263.53
    4-methylpyridine 561.44
    dibutyl ether 215.46
    2,6-dimethyl-4-heptanol 160.25
    DEF 653.96
    dimethyl isosorbide 541.77
    tetrachloroethylene 547.42
    eugenol 300.91
    triacetin 340.93
    span 80 394.45
    1,4-butanediol 661.6
    1,1-dichloroethane 474.26
    2-methyl-1-pentanol 657.93
    methyl formate 588.26
    2-methyl-1-butanol 813.79
    n-decane 18.36
    butyronitrile 658.94
    3,7-dimethyl-1-octanol 252.93
    1-chlorooctane 93.93
    1-chlorotetradecane 37.9
    n-nonane 17.53
    undecane 14.11
    tert-butylcyclohexane 35.87
    cyclooctane 14.95
    cyclopentanol 806.71
    tetrahydropyran 950.52
    tert-amyl methyl ether 440.61
    2,5,8-trioxanonane 734.6
    1-hexene 193.99
    2-isopropoxyethanol 704.13
    2,2,2-trifluoroethanol 454.54
    methyl butyrate 497.07

    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